Chapter 8 - Sightseeing Chemicobiological Space
C. Abad-Zapatero
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Discovery of highly potent and selective D4 ligands by interactive SAR study
M. A. O. Abdelfattah, J. Lehmann & A. H. Abadi
Bioorganic & Medicinal Chemistry Letters 23 (18) (20135077-5081 url
Design, synthesis and biological evaluation of novel triaryl (Z)-olefins as tamoxifen analogues
A. Abdellatif Kr Fau - Belal, H. A. Belal A Fau - Omar & H. A. Omar
Bioorganic & Medicinal Chemistry Letters 23 (17) (20134960 url
Design, synthesis and biological evaluation of novel triaryl (Z)-olefins as tamoxifen analogues
K. R. A. Abdellatif, A. Belal & H. A. Omar
Bioorganic & Medicinal Chemistry Letters IN PRESS (0) (2013url
Identification of novel farnesoid X receptor modulators using a combined ligand-and structure-based virtual screening
J. Achenbach, M. Gabler, R. Steri, M. Schubert-Zsilavecz & E. Proschak
Med. Chem. Commun. 4 (6) (2013920-924
Novel antilithiatic cationic proteins from human calcium oxalate renal stone matrix identified by MALDI-TOF-MS endowed with cytoprotective potential: An insight into the molecular mechanism of urolithiasis
K. P. Aggarwal, S. Tandon, P. K. Naik, S. K. Singh & C. Tandon
Clinica Chimica Acta 415 (0) (2013181-190 url
Peeping into Human Renal Calcium Oxalate Stone Matrix: Characterization of Novel Proteins Involved in the Intricate Mechanism of Urolithiasis
K. P. Aggarwal, S. Tandon, P. K. Naik, S. K. Singh & C. Tandon
PloS one 8 (7) (2013e69916
A leukotriene C4 synthase inhibitor with the backbone of 5-(5-methylene-4-oxo-4, 5-dihydrothiazol-2-ylamino) isophthalic acid
H. Ago, N. Okimoto, Y. Kanaoka, G. Morimoto, Y. Ukita, H. Saino, M. Taiji & M. Miyano
Journal of biochemistry 153 (5) (2013421-429
Predicting Potent Compounds via Model-Based Global Optimization
M. Ahmadi, M. Vogt, P. Iyer, J. r. Bajorath & H. Fröhlich
Journal of chemical information and modeling 53 (3) (2013553-559
Inhibition of tumor-associated human carbonic anhydrase isozymes IX and XII by a new class of substituted-phenylacetamido aromatic sulfonamides
A. Akdemir, Ö. Güzel-Akdemir, A. Scozzafava, C. Capasso & C. T. Supuran
Bioorganic & Medicinal Chemistry 21 (17) (20135228-5232 url
Synthesis, spectroscopic characterization, potentiometric studies, cytotoxic studies and molecular docking studies of DNA binding of transition metal complexes with 1,1-diaminopropane–Schiff base
A.-N. M. A. Alaghaz, B. A. El-Sayed, A. A. El-Henawy & R. A. A. Ammar
Journal of Molecular Structure 1035 (0) (201383-93 doi
Synthesis and Anticancer Activity Of Some Novel Trifluoromethylquinolines Carrying A Biologically Active Benzenesulfonamide Moiety
M. S. Al-Dosari, M. M. Ghorab, M. S. AlSaid, Y. M. Nissan & A. B. Ahmed
European Journal of Medicinal Chemistry (0) (2013url
RosettaEPR: Rotamer Library for Spin Label Structure and Dynamics
N. S. Alexander, R. A. Stein, H. A. Koteiche, K. W. Kaufmann, H. S. Mchaourab & J. Meiler
PloS one 8 (9) (2013e72851
Milk whey protein modification by coffee specific phenolics–Effect on structural and functional properties
M. Ali, T. Homann, M. Khalil, H.-P. Kruse & H. M. Rawel
Journal of Agricultural and Food Chemistry (2013)
Synthesis and evaluation of heteroaryl substituted diazaspirocycles as scaffolds to probe the ATP-binding site of protein kinases
C. E. Allen, C. L. Chow, J. J. Caldwell, I. M. Westwood, R. L. M. van Montfort & I. Collins
Bioorganic & Medicinal Chemistry 21 (18) (20135707-5724 url
Synthesis, spectroscopic, molecular orbital calculation, cytotoxic, molecular docking of DNA binding and DNA cleavage studies of transition metal complexes with N-benzylidene-N′-salicylidene-1,1-diaminopropane
M. M. Al-Mogren, A.-N. M. A. Alaghaz & S. A. H. Elbohy
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 114 (0) (2013695-707 url
Nonclassical antifolates, part 3: Synthesis, biological evaluation and molecular modeling study of some new 2-heteroarylthio-quinazolin-4-ones
F. A. M. Al-Omary, G. S. Hassan, S. M. El-Messery, M. N. Nagi, E.-S. E. Habib & H. I. El-Subbagh
European Journal of Medicinal Chemistry 63 (0) (201333-45 url
Synthesis, Biological Activity and Molecular Modeling Studies on 1H-Benzimidazole Derivatives as Acetylcholinesterase Inhibitors
A. S. Alpan, S. Parlar, L. Carlino, A. H. Tarikogullari, V. Alptüzün & H. S. Güneş
Bioorganic & Medicinal Chemistry IN PRESS (0) (2013url
Synthesis, Biological Activity and Molecular Modeling Studies on 1< i> H-Benzimidazole Derivatives as Acetylcholinesterase Inhibitors
A. S. Alpan, S. Parlar, L. Carlino, A. H. Tarikogullari, V. Alptüzün & H. S. Güneş
Bioorganic & medicinal chemistry (2013)
Design, synthesis and biological evaluation of 2-mercapto-3-phenethylquinazoline bearing anilide fragments as potential antitumor agents: Molecular docking study
I. A. Al-Suwaidan, A. M. Alanazi, A. A. M. Abdel-Aziz, M. A. Mohamed & A. S. El-Azab
Bioorganic & Medicinal Chemistry Letters 23 (13) (20133935-3941 url
Molecular design, synthesis and biological evaluation of cyclic imides bearing benzenesulfonamide fragment as potential COX-2 inhibitors. Part 2
I. A. Al-Suwaidan, A. M. Alanazi, A. S. El-Azab, A. M. Al-Obaid, K. E. H. ElTahir, A. R. Maarouf, M. A. Abu El-Enin & A. A. M. Abdel-Aziz
Bioorganic & Medicinal Chemistry Letters 23 (9) (20132601-2605 url
Selective photocrosslinking of functional ligands to antibodies via the conserved nucleotide binding site
N. J. Alves, M. M. Champion, J. F. Stefanick, M. W. Handlogten, D. T. Moustakas, Y. Shi, B. F. Shaw, R. M. Navari, T. Kiziltepe & B. Bilgicer
Biomaterials 34 (22) (20135700-5710 url
Bioorganic & Medicinal Chemistry 21 (8) (20132370-2378
Structure based design of protein linkers for zinc finger nuclease
P. Anand, A. Schug & W. Wenzel
FEBS Letters 587 (19) (20133231-3235 url
Structure based design of protein linkers for zinc finger nuclease
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The grasshopper: A novel model for assessing vertebrate brain uptake
O. Andersson, S. H. Hansen, K. Hellman, L. R. Olsen, G. Andersson, L. Badolo, N. Svenstrup & P. A. Nielsen
Journal of Pharmacology and Experimental Therapeutics (2013)
Effect of Sequence and Stereochemistry Reversal on p53 Peptide Mimicry
A. Atzori, A. E. Baker, M. Chiu, R. A. Bryce & P. Bonnet
PloS one 8 (7) (2013e68723
Coupling Fast Water Exchange to Slow Molecular Tumbling in Gd3+ Chelates: Why Faster Is Not Always Better
S. Avedano, M. Botta, J. S. Haigh, D. L. Longo & M. Woods
Inorganic Chemistry (2013doi
Bis(acridine-9-carboxylate)-nitro-europium(III) dihydrate complex a new apoptotic agent through Flk-1 down regulation, caspase-3 activation and oligonucleosomes DNA fragmentation
H. A. Azab, B. H. M. Hussein, M. F. El-Azab, M. Gomaa & A. I. El-Falouji
Bioorganic & Medicinal Chemistry 21 (1) (2013223-234 url
Heme binding site in apomyoglobin may be effectively targeted with small molecules to control aggregation
M. Azami-Movahed, S. Shariatizi, M. Sabbaghian, A. Ghasemi, A. Ebrahim-Habibi & M. Nemat-Gorgani
The International Journal of Biochemistry & Cell Biology 45 (2) (2013299-307 url
Potencies of Red Seabream AHR1- and AHR2-Mediated Transactivation by Dioxins: Implication of Both AHRs in Dioxin Toxicity
S.-M. Bak, M. Iida, M. Hirano, H. Iwata & E.-Y. Kim
Environmental Science & Technology 47 (6) (20132877-2885 doi
Searching for Closely Related Ligands with Different Mechanism-of-Action Using Machine Learning and Mapping Algorithms
J. Balfer, M. Vogt & J. Bajorath
Journal of chemical information and modeling (2013)
Differential regulation of CYP3A4 promoter activity by a new class of natural product derivatives binding to pregnane X receptor
M. Banerjee & T. Chen
Biochemical Pharmacology 86 (6) (2013824-835 url
Differential regulation of CYP3A4 promoter activity by a new class of natural product derivatives binding to pregnane X receptor
T. Banerjee M Fau - Chen & T. Chen
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Cloning, expression and characterization of an insect geranylgeranyl diphosphate synthase from Choristoneura fumiferana
A. Barbar, M. Couture, S. E. Sen, C. Béliveau, A. Nisole, M. Bipfubusa & M. Cusson
Insect Biochemistry and Molecular Biology 43 (10) (2013947-958 url
Computer-aided identification, design and synthesis of a novel series of compounds with selective antiviral activity against chikungunya virus
M. Bassetto, T. De Burghgraeve, L. Delang, A. Massarotti, A. Coluccia, N. Zonta, V. Gatti, G. Colombano, G. Sorba, R. Silvestri, G. C. Tron, J. Neyts, P. Leyssen & A. Brancale
Antiviral Research 98 (1) (201312-18 url
Molecular analysis of the site for 2‐arachidonylglycerol (2‐AG) on the β2 subunit of GABAA receptors
R. Baur, M. Kielar, L. Richter, M. Ernst, G. F. Ecker & E. Sigel
Journal of neurochemistry (2013)
Synthesis of imine-pyrazolopyrimidinones and their mechanistic interventions on anticancer activity
A. T. Baviskar, U. C. Banerjee, M. Gupta, R. Singh, S. Kumar, M. K. Gupta, S. Kumar, S. K. Raut, M. Khullar, S. Singh & R. Kumar
Bioorganic & Medicinal Chemistry 21 (18) (20135782-5793 url
Screening Approaches Towards Trypanothione Reductase
M. Beig, F. Oellien, R. L. Krauth‐Siegel & P. M. Selzer
Trypanosomatid Diseases: Molecular Routes to Drug Discovery (2013383-404
Antimitotic herbicides bind to an unidentifed site on malarial parasite tubulin and block development of liver-stage Plasmodium parasites
Structure-guided design, synthesis and in vitro evaluation of a series of pyrazole-based fatty acid binding protein (FABP) 3 ligands
Y. Beniyama, K. Matsuno & H. Miyachi
Bioorganic & Medicinal Chemistry Letters 23 (6) (20131662-1666 url
Kaempferol, a new nutrition-derived pan-inhibitor of human histone deacetylases
A. Berger, S. Venturelli, M. Kallnischkies, A. Böcker, C. Busch, T. Weiland, S. Noor, C. Leischner, T. S. Weiss, U. M. Lauer, S. C. Bischoff & M. Bitzer
The Journal of Nutritional Biochemistry 24 (6) (2013977-985 url
Expression of freeze-responsive proteins, Fr10 and Li16, from freeze-tolerant frogs enhances freezing survival of BmN insect cells
K. K. Biggar, E. Kotani, T. Furusawa & K. B. Storey
The FASEB Journal (2013)
Potent Histone Deacetylase Inhibitors Derived from 4-(Aminomethyl)-N-hydroxybenzamide with High Selectivity for the HDAC6 Isoform
C. Blackburn, C. Barrett, J. Chin, K. Garcia, K. Gigstad, A. Gould, J. Gutierrez, S. Harrison, K. Hoar, C. Lynch, R. S. Rowland, C. Tsu, J. Ringeling & H. Xu
Journal of Medicinal Chemistry (2013doi
Chapter Nine - Fluorescent Macromolecular Sensors of Enzymatic Activity for In Vivo Imaging
A. A. Bogdanov, M. L. Mazzanti & C. M. May
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6-Cyclohexylmethoxy-5-(cyano-NNO-azoxy)pyrimidine-4-amine: A new scaffold endowed with potent CDK2 inhibitory activity
D. Boschi, P. Tosco, N. Chandra, S. Chaurasia, R. Fruttero, R. Griffin, L.-Z. Wang & A. Gasco
European Journal of Medicinal Chemistry 68 (0) (2013333-338 url
Protein disulfide isomerase and glutathione are alternative substrates in the one Cys catalytic cycle of glutathione peroxidase 7
V. Bosello-Travain, M. Conrad, G. Cozza, A. Negro, S. Quartesan, M. Rossetto, A. Roveri, S. Toppo, F. Ursini, M. Zaccarin & M. Maiorino
Biochimica et Biophysica Acta (BBA) - General Subjects 1830 (6) (20133846-3857 url
Identification of PDZ ligands by docking-based virtual screening for the development of novel analgesic agents
N. Bouzidi, H. Deokar, A. Vogrig, B. Boucherle, I. Ripoche, I. Abrunhosa-Thomas, L. Dorr, A.-S. Wattiez, L.-Y. Lian, P. Marin, C. Courteix & S. Ducki
Bioorganic & Medicinal Chemistry Letters 23 (9) (20132624-2627 url
Highly Predictive Ligand‐based Pharmacophore and Homology Models of ABHD6
A. L. Bowman & A. Makriyannis
Chemical biology & drug design 81 (3) (2013382-388
Novel small molecule protein arginine deiminase 4 (PAD4) inhibitors
M. Bozdag, T. Dreker, C. Henry, P. Tosco, M. Vallaro, R. Fruttero, A. Scozzafava, F. Carta & C. T. Supuran
Bioorganic & Medicinal Chemistry Letters 23 (3) (2013715-719 url
Development of a High-Throughput Screen to Detect Inhibitors of TRPS1 Sumoylation
M. Brandt, L. M. Szewczuk, H. Zhang, X. Hong, P. M. McCormick, T. S. Lewis, T. I. Graham, S. T. Hung, A. D. Harper-Jones & J. J. Kerrigan
ASSAY and Drug Development Technologies 11 (5) (2013308-325
Molecular models and mutational analyses of plant specifier proteins suggest active site residues and reaction mechanism
W. Brandt, A. Backenköhler, E. Schulze, A. Plock, T. Herberg, E. Roese & U. Wittstock
Plant molecular biology (20131-16
Isolation and characterization of two geometric allene oxide isomers synthesized from 9S-hydroperoxy-linoleic acid by P450 CYP74C3: Stereochemical assignment of natural fatty acid allene oxides
A. R. Brash, W. E. Boeglin, D. F. Stec, M. Voehler, C. Schneider & J. K. Cha
Journal of Biological Chemistry (2013)
Stalking the Materials Genome: A Data‐Driven Approach to the Virtual Design of Nanostructured Polymers
C. M. Breneman, L. C. Brinson, L. S. Schadler, B. Natarajan, M. Krein, K. Wu, L. Morkowchuk, Y. Li, H. Deng & H. Xu
Advanced Functional Materials (2013)
Cerebrovascular Dilation via Selective Targeting of the Cholane Steroid-Recognition Site in the BK Channel β1-Subunit by a Novel Nonsteroidal Agent
A. N. Bukiya, J. E. McMillan, A. L. Fedinec, S. A. Patil, D. D. Miller, C. W. Leffler, A. L. Parrill & A. M. Dopico
Molecular pharmacology 83 (5) (20131030-1044
Tegaserod Mimics the Neurostimulatory Glycan Polysialic Acid and Promotes Nervous System Repair
J. Bushman, B. Mishra, M. Ezra, S. Gul, C. Schulze, S. Chaudhury, D. Ripoll, A. Wallqvist, J. Kohn & M. Schachner
Neuropharmacology (2013)
Tegaserod mimics the neurostimulatory glycan polysialic acid and promotes nervous system repair
J. Bushman, B. Mishra, M. Ezra, S. Gul, C. Schulze, S. Chaudhury, D. Ripoll, A. Wallqvist, J. Kohn, M. Schachner & G. Loers
Neuropharmacology (0) (2013url
An assessment of pure, hybrid, meta, and hybrid‐meta GGA density functional theory methods for open‐shell systems: The case of the nonheme iron enzyme 8R–LOX
E. A. Bushnell & J. W. Gauld
Journal of Computational Chemistry 34 (2) (2013141-148
Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corrected Density Functional Theory Study
E. A. Bushnell, R. Gherib & J. W. Gauld
The Journal of Physical Chemistry B (2013)
Fileview: automatic and interactive generation of 2D diagrams for biomacromolecule/ligand interactions
S. Caboche
Journal of cheminformatics 5 (201340
Structure–Activity Relationships in Non-Ligand Binding Pocket (Non-LBP) Diarylhydrazide Antiandrogens
L. Caboni, B. Egan, B. Kelly, F. Blanco, D. Fayne, M. J. Meegan & D. G. Lloyd
Journal of chemical information and modeling 53 (8) (20132116-2130
The structure-activity relationships of L3MBTL3 inhibitors: A second series of potent compounds which bind the L3MBTL3 dimer
M. A. Camerino, N. Zhong, A. Dong, B. Dickson, L. James, B. Baughman, J. Norris, D. Kireev, W. P. Janzen & C. Arrowsmith
Med. Chem. Commun. (2013)
Exploring the Molecular Basis of Qo bc1 Complex Inhibitors Activity to Find Novel Antimalarials Hits
M. P. Carrasco, J. Gut, T. Rodrigues, M. H. Ribeiro, F. Lopes, P. J. Rosenthal, R. Moreira & D. J. dos Santos
Molecular Informatics (2013)
In Silico Characterization and Homology Modeling of a Cyanobacterial Phosphoenolpyruvate Carboxykinase Enzyme
A. Caruso
Structural Biology 2013 (2013)
Synthesis and Preliminary Evaluation in Tumor Bearing Mice of New 18F-Labeled Arylsulfone Matrix Metalloproteinase Inhibitors as Tracers for Positron Emission Tomography
F. Casalini, L. Fugazza, G. Esposito, C. Cabella, C. Brioschi, A. Cordaro, L. D’Angeli, A. Bartoli, A. M. Filannino & C. V. Gringeri
Journal of medicinal chemistry 56 (6) (20132676-2689
Homology Modeling of the CheW Coupling Protein of the Chemotaxis Signaling Complex
D. J. Cashman, D. R. Ortega, I. B. Zhulin & J. Baudry
PloS one 8 (8) (2013e70705
Pyrazolo[1,5-c]quinazoline derivatives and their simplified analogues as adenosine receptor antagonists: Synthesis, structure–affinity relationships and molecular modeling studies
D. Catarzi, V. Colotta, F. Varano, D. Poli, L. Squarcialupi, G. Filacchioni, K. Varani, F. Vincenzi, P. A. Borea, D. Dal Ben, C. Lambertucci & G. Cristalli
Bioorganic & Medicinal Chemistry 21 (1) (2013283-294 url
Molecular modeling for Cu (II)‐aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities
M. Ćendić, Z. D. Matović & R. J. Deeth
Journal of Computational Chemistry (2013)
Molecular pharmacophores against BoNT/B
C. Chambers & G. E. Garcia
Toxicon 68 (0) (201382-83 url
Pharmacological Inactivation of Skp2 SCF Ubiquitin Ligase Restricts Cancer Stem Cell Traits and Cancer Progression
C.-H. Chan, John K. Morrow, C.-F. Li, Y. Gao, G. Jin, A. Moten, Loren J. Stagg, John E. Ladbury, Z. Cai, D. Xu, Christopher J. Logothetis, M.-C. Hung, S. Zhang & H.-K. Lin
Cell 154 (3) (2013556-568 url
Oversampling to Overcome Overfitting: Exploring the Relationship between Data Set Composition, Molecular Descriptors, and Predictive Modeling Methods
C.-Y. Chang, M.-T. Hsu, E. X. Esposito & Y. J. Tseng
Journal of Chemical Information and Modeling 53 (4) (2013958-971 doi
Shikonin, a natural product from the root of Lithospermum erythrorhizon, is a cytotoxic DNA-binding agent
C. Chen, K. Shanmugasundaram, A. C. Rigby & A. L. Kung
European Journal of Pharmaceutical Sciences 49 (1) (201318-26 url
Docking-based 3D-QSAR modeling of the inhibitors of IMP metallo-β-lactamase
J. Chen, R. Yu, B. Shen, Y. Xu, Y. Liu, H. Zheng & W. Yao
Medicinal Chemistry Research 22 (4) (20131730-1739
Computational design of glutamate dehydrogenase in Bacillus subtilis natto
L.-L. Chen, J.-L. Wang, Y. Hu, B.-J. Qian, X.-M. Yao, J.-F. Wang & J.-H. Zhang
Journal of molecular modeling (20131-9
Syntheses and evaluation of novel isoliquiritigenin derivatives as potential dual inhibitors for amyloid-beta aggregation and 5-lipoxygenase
Y.-P. Chen, Z.-Y. Zhang, Y.-P. Li, D. Li, S.-L. Huang, L.-Q. Gu, J. Xu & Z.-S. Huang
European Journal of Medicinal Chemistry 66 (0) (201322-31 url
Design, synthesis and SAR of novel glucokinase activators
Z. S. Cheruvallath, S. L. Gwaltney Ii, M. Sabat, M. Tang, J. Feng, H. Wang, J. Miura, P. Guntupalli, A. Jennings, D. Hosfield, B. Lee & Y. Wu
Bioorganic & Medicinal Chemistry Letters 23 (7) (20132166-2171 url
Quinazolinecarboline Alkaloid Evodiamine as Scaffold for Targeting Topoisomerase I and Sirtuins
M. S. Christodoulou, A. Sacchetti, V. Ronchetti, S. Caufin, A. Silvani, G. Lesma, G. Fontana, F. Minicone, B. Riva, M. Ventura, M. Lahtela-Kakkonen, E. Jarho, V. Zuco, F. Zunino, N. Martinet, F. Dapiaggi, S. Pieraccini, M. Sironi, L. D. Via, O. M. Gia & D. Passarella
Bioorganic & Medicinal Chemistry (0) (2013url
Homology Modeling, Docking Studies and Molecular Dynamic Simulations Using Graphical Processing Unit Architecture to Probe the Type‐11 Phosphodiesterase Catalytic Site: A Computational Approach for the Rational Design of Selective Inhibitors
E. Cichero, P. D'Ursi, M. Moscatelli, O. Bruno, A. Orro, C. Rotolo, L. Milanesi & P. Fossa
Chemical Biology & Drug Design (2013)
Insights into the Structure and Pharmacology of the Human Trace Amine‐Associated Receptor 1 (hTAAR1): Homology Modelling and Docking Studies
E. Cichero, S. Espinoza, R. R. Gainetdinov, L. Brasili & P. Fossa
Chemical Biology & Drug Design 81 (4) (2013509-516
Quantitative structure–retention relationships applied to liquid chromatography gradient elution method for the determination of carbonyl-2,4-dinitrophenylhydrazone compounds
E. Cirera-Domènech, R. Estrada-Tejedor, F. Broto-Puig, J. Teixidó, M. Gassiot-Matas, L. Comellas, J. L. Lliberia, A. Méndez, S. Paz-Estivill & M. R. Delgado-Ortiz
Journal of Chromatography A 1276 (0) (201365-77 url
Binding of the repressor complex REST‐mSIN3b by small molecules restores neuronal gene transcription in Huntington's disease models
P. Conforti, C. Zuccato, G. Gaudenzi, A. Ieraci, S. Camnasio, N. J. Buckley, C. Mutti, F. Cotelli, A. Contini & E. Cattaneo
Journal of neurochemistry (2013)
Biological and Structural Evaluation of 10 R-and 10 S-Methylthio-DDACTHF Reveals a New Role for Sulfur in Inhibition of Glycinamide Ribonucleotide Transformylase
S. Connelly, J. K. DeMartino, D. L. Boger & I. A. Wilson
Biochemistry 52 (30) (20135133-5144
Tranilast Binds to Aβ Monomers and Promotes Aβ Fibrillation
C. R. Connors, D. J. Rosenman, D. H. J. Lopes, S. Mittal, G. Bitan, M. Sorci, G. Belfort, A. Garcia & C. Wang
Biochemistry 52 (23) (20133995-4002 doi
Exploiting the repertoire of CK2 inhibitors to target DYRK and PIM kinases
G. Cozza, S. Sarno, M. Ruzzene, C. Girardi, A. Orzeszko, Z. Kazimierczuk, G. Zagotto, E. Bonaiuto, M. L. Di Paolo & L. A. Pinna
Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics 1834 (7) (20131402-1409 url
Aeromonas salmonicida Ati2 is an effector protein of the type three secretion system
S. Dallaire-Dufresne, X. Barbeau, D. Sarty, K. H. Tanaka, A. M. Denoncourt, P. Lagüe, M. E. Reith & S. J. Charette
Microbiology 159 (Pt 9) (20131937-1945
Poly(DL-lactide-co-glycolic acid) nanoparticle design and payload prediction: a molecular descriptor based study
P. Das S Fau - Roy, A. Roy P Fau - Islam, A. Islam A Fau - Saha, A. Saha A Fau - Mukherjee & A. Mukherjee
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Quantitative analysis of the interaction of constitutive androstane receptor with chemicals and steroid receptor coactivator 1 using surface plasmon resonance biosensor systems: a case study of the baikal seal (Pusa sibirica) and the mouse
P. T. Dau, H. Sakai, M. Hirano, H. Ishibashi, Y. Tanaka, K. Kameda, T. Fujino, E.-Y. Kim & H. Iwata
Toxicological Sciences 131 (1) (2013116-127
Exploration of the Orthosteric/Allosteric Interface in Human M1 Muscarinic Receptors by Bitopic Fluorescent Ligands
S. B. Daval, E. Kellenberger, D. Bonnet, V. Utard, J.-L. Galzi & B. Ilien
Molecular pharmacology 84 (1) (201371-85
Characterization of Fructose-1, 6-Bisphosphate Aldolase during Anoxia in the Tolerant Turtle, Trachemys scripta elegans: An Assessment of Enzyme Activity, Expression and Structure
N. J. Dawson, K. K. Biggar & K. B. Storey
PloS one 8 (7) (2013e68830
Small and colorful stones make beautiful mosaics: fragment-based chemogenomics
C. de Graaf, H. F. Vischer, G. E. de Kloe, A. J. Kooistra, S. Nijmeijer, M. Kuijer, M. H. P. Verheij, P. J. England, J. E. van Muijlwijk-Koezen, R. Leurs & I. J. P. de Esch
Drug Discovery Today 18 (7–8) (2013323-330 url
Synthesis of a 2(1H)-Pyridone Library via Rhodium-Catalyzed Formation of Isomunchones
S. De, L. Chen, S. Zhang & S. R. Gilbertson
ACS Combinatorial Science 15 (7) (2013340-343 doi
Rational Design of HIV-1 Entry Inhibitors
A. K. Debnath
In In Silico Models for Drug Discovery; Springer (2013185-204
Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informatics
U. Debnath, S. Verma, S. Jain, S. B. Katti & Y. S. Prabhakar
Journal of computer-aided molecular design (20131-18
Antimitotic herbicides bind to an unidentified site on malarial parasite tubulin and block development of liver-stage Plasmodium parasites
E. Dempsey, M. Prudêncio, B. J. Fennell, C. S. Gomes-Santos, J. W. Barlow & A. Bell
Molecular and Biochemical Parasitology 188 (2) (2013116-127 url
Structural Basis and Targeting of the Interaction between Fibroblast Growth Factor-Inducible 14 and Tumor Necrosis Factor-like Weak Inducer of Apoptosis
H. Dhruv, J. C. Loftus, P. Narang, J. L. Petit, M. Fameree, J. Burton, G. Tchegho, D. Chow, H. Yin & Y. Al-Abed
Journal of Biological Chemistry (2013jbc. M113. 493536
Synthesis, in vitro antiplatelet activity and molecular modelling studies of 10-substituted 2-(1-piperazinyl)pyrimido[1,2-a]benzimidazol-4(10H)-ones
M. Di Braccio, G. Grossi, M. G. Signorello, G. Leoncini, E. Cichero, P. Fossa, S. Alfei & G. Damonte
European Journal of Medicinal Chemistry 62 (0) (2013564-578 url
Identification, biological characterization and pharmacophoric analysis of a new potent and selective NK1 receptor antagonist clinical candidate
R. Di Fabio, G. Alvaro, S. Braggio, R. Carletti, P. A. Gerrard, C. Griffante, C. Marchioro, A. Pozzan, S. Melotto, A. Poffe, L. Piccoli, E. Ratti, E. Tranquillini, M. Trower, S. Spada & M. Corsi
Bioorganic & Medicinal Chemistry (0) (2013url
Quantifying the Fingerprint Descriptor Dependence of Structure–Activity Relationship Information on a Large Scale
D. Dimova, D. Stumpfe & J. Bajorath
Journal of Chemical Information and Modeling 53 (9) (20132275-2281 doi
Computational Study of the Structure and Electronic Circular Dichroism Spectroscopy of Blue Copper Proteins
H. Do, R. J. Deeth & N. A. Besley
The Journal of Physical Chemistry B (2013)
S. Dogra, P. Awasthi & R. Barthwal
Int J Cur Res Rev 5 (14) (2013)
Anticancer loading and controlled release on novel water-compatible magnetic nanomaterials as drug delivery agent, coupled to computational modeling approach
P. Dramou, P. Zuo, H. He, L. A. Pham-Huy, W. Zou, D. Xiao, C. Pham-Huy & T. Ndorbor
J. Mater. Chem. B (2013)
Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study
M. L. Drummond, T. R. Cundari & A. K. Wilson
The Journal of Physical Chemistry C (2013)
Combination of ligand- and structure-based methods in virtual screening
M. N. Drwal & R. Griffith
Drug Discovery Today: Technologies 10 (3) (2013e395-e401 url
Modelling Species Selectivity in Rat and Human Cytochrome P450 2D Enzymes
G. H. Edmund, D. F. Lewis & B. J. Howlin
PloS one 8 (5) (2013e63335
Computational Models for Tuberculosis Drug Discovery
S. Ekins & J. S. Freundlich
In In Silico Models for Drug Discovery; Springer (2013245-262
Design, synthesis, and molecular modelling of pyridazinone and phthalazinone derivatives as protein kinases inhibitors
M. Elagawany, M. A. Ibrahim, H. E. Ali Ahmed, A. S. El-Etrawy, A. Ghiaty, Z. K. Abdel-Samii, S. A. El-Feky & J. Bajorath
Bioorganic & Medicinal Chemistry Letters 23 (7) (20132007-2013 url
Synthesis, molecular modeling study, preliminary antibacterial, and antitumor evaluation of N-substituted naphthalimides and their structural analogues
A. S. El-Azab, A. M. Alanazi, N. I. Abdel-Aziz, I. A. Al-Suwaidan, M. A. El-Sayed, M. A. El-Sherbeny & A.-M. Alaa
Medicinal Chemistry Research (20131-16
Design, Synthesis and Evaluation of some Novel Pyrazoline Derivatives as Potential Anti-inflammatory and Antitumor Agents
M. H. Elbayaa Ry Fau - Badr, A. A. Badr Mh Fau - Khalil, M. Khalil Aa Fau - Abdelhadi & M. Abdelhadi
Drug Research 63(6) (271-281) (2013271-81 doi
Isolation of a Novel Thioflavin S-Derived Compound that Inhibits BAG-1-Mediated Protein Interactions and Targets BRAF Inhibitor-Resistant Cell Lines
M. Enthammer, E. S. Papadakis, M. S. Gachet, M. Deutsch, S. Schwaiger, K. Koziel, M. I. Ashraf, S. Khalid, G. Wolber & G. Packham
Molecular Cancer Therapeutics (2013molcanther. 0142.2013
Unexpected thrombocytopenia and anemia in cynomolgus monkeys induced by a therapeutic human monoclonal antibody
N. Everds, N. Li, K. Bailey, M. Fort, R. Stevenson, R. Jawando, K. Salyers, V. Jawa, P. Narayanan & E. Stevens
Toxicologic pathology (2013)
Identification, Biological Characterization and Pharmacophoric Analysis of a New Potent and Selective NK< sub> 1 Receptor Antagonist Clinical Candidate
R. D. Fabio, G. Alvaro, S. Braggio, R. Carletti, P. A. Gerrard, C. Griffante, C. Marchioro, A. Pozzan, S. Melotto & A. Poffe
Bioorganic & Medicinal Chemistry (2013)
Optimization of a 1,5-dihydrobenzo[b][1,4]diazepine-2,4-dione series of HIV capsid assembly inhibitors 1: Addressing configurational instability through scaffold modification
L. D. Fader, S. Landry, S. Morin, S. H. Kawai, Y. Bousquet, O. Hucke, N. Goudreau, C. T. Lemke, P. Bonneau, S. Titolo, S. Mason & B. Simoneau
Bioorganic & Medicinal Chemistry Letters 23 (11) (20133396-3400 url
MMsDusty: an Alternative InChI‐Based Tool to Minimize Chemical Redundancy
M. Fanton, M. Floris, A. Cristiani, S. Olla, R. Medda, D. Sabbadin, A. Bulfone & S. Moro
Molecular Informatics 32 (8) (2013681-684
Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives
A. M. Fargualy, N. S. Habib, K. A. Ismail, A. M. M. Hassan & M. T. M. Sarg
European Journal of Medicinal Chemistry 66 (0) (2013276-295 url
Revertants, Low Temperature, and Correctors Reveal the Mechanism of F508del-CFTR Rescue by VX-809 and Suggest Multiple Agents for Full Correction
Carlos M. Farinha, J. King-Underwood, M. Sousa, Ana R. Correia, Bárbara J. Henriques, M. Roxo-Rosa, Ana C. Da Paula, J. Williams, S. Hirst, Cláudio M. Gomes & Margarida D. Amaral
Chemistry & Biology 20 (7) (2013943-955 url
De-peptidising protein–protein interactions – big jobs for small molecules
D. Fayne
Drug Discovery Today: Technologies (0) (2013url
A 3-Dimensional Trimeric β-Barrel Model for Chlamydia MOMP Contains Conserved and Novel Elements of Gram-Negative Bacterial Porins
V. A. Feher, A. Randall, P. Baldi, R. M. Bush, M. Luis & R. E. Amaro
PloS one 8 (7) (2013e68934
ER stress-mediated apoptosis induced by celastrol in cancer cells and important role of glycogen synthase kinase-3β in the signal network
L. Feng, D. Zhang, C. Fan, C. Ma, W. Yang, Y. Meng, W. Wu, S. Guan, B. Jiang & M. Yang
Cell death & disease 4 (7) (2013e715
Assessing the Stabilization of P‐Glycoprotein’s Nucleotide‐Binding Domains by the Linker, Using Molecular Dynamics
R. J. Ferreira, M. J. U. Ferreira & D. J. dos Santos
Molecular Informatics 32 (5‐6) (2013529-540
3-Aryl-N-aminoylsulfonylphenyl-1H-pyrazole-5-carboxamides: a new class of selective Rac inhibitors
N. Ferri, S. K. Bernini, A. Corsini, F. Clerici, E. Erba, S. Stragliotto & A. Contini
MedChemComm (2013)
A comparative protease stability study of synthetic macrocyclic peptides that mimic two endocrine hormones
J. J. Ferrie, J. J. Gruskos, A. L. Goldwaser, M. E. Decker & D. A. Guarracino
Bioorganic & Medicinal Chemistry Letters 23 (4) (2013989-995 url
Numerical and experimental LDL transport through arterial wall
N. Filipovic, M. Zivic, M. Obradovic, T. Djukic, Z. Markovic & M. Rosic
Microfluidics and Nanofluidics (20131-10
The Tumor-selective cytotoxic Agent β-Lapachone is a potent Inhibitor of IDO1
H. E. Flick, J. M. LaLonde, W. P. Malachowski & A. J. Muller
International journal of tryptophan research: IJTR 6 (201335
Modeling the evolution of drug resistance in Plasmodium falciparum DHFR
G. B. Fogel, C. Islas & D. Hecht
IEEE 206-212
Structural variations on antitumour agents derived from bisacylimidoselenocarbamate. A proposal for structure–activity relationships based on the analysis of conformational behaviour
M. Font, E. Lizarraga, E. Ibáñez, D. Plano, C. Sanmartín & J. A. Palop
European Journal of Medicinal Chemistry 66 (0) (2013489-498 url
New linezolid-like 1,2,4-oxadiazoles active against Gram-positive multiresistant pathogens
C. G. Fortuna, C. Bonaccorso, A. Bulbarelli, G. Caltabiano, L. Rizzi, L. Goracci, G. Musumarra, A. Pace, A. Palumbo Piccionello, A. Guarcello, P. Pierro, C. E. A. Cocuzza & R. Musumeci
European Journal of Medicinal Chemistry 65 (0) (2013533-545 url
Structural insight into the UNC‐45–myosin complex
F. Fratev, S. Ósk Jónsdóttir & I. Pajeva
Proteins: Structure, Function, and Bioinformatics (2013)
A practical drug discovery project at the undergraduate level
M. J. Fray & S. J. Macdonald
Drug discovery today (2013)
Molecular modelling and simulations in cancer research
R. Friedman, K. Boye & K. Flatmark
Biochimica et Biophysica Acta (BBA) - Reviews on Cancer 1836 (1) (20131-14 url
2D, 3D-QSAR, and pharmacophore studies on thiazolidine-4-carboxylic acid derivatives as neuraminidase inhibitors in H3N2 influenza virus
N. Frimayanti, V. S. Lee, S. M. Zain, H. A. Wahab & N. A. Rahman
Medicinal Chemistry Research (20131-7
Functional convergence of structurally distinct thioesterases from cyanobacteria and plants involved in phylloquinone biosynthesis
F. Furt, W. J. Allen, J. R. Widhalm, P. Madzelan, R. C. Rizzo, G. Basset & M. Wilson
Acta Crystallographica Section D: Biological Crystallography 69 (10) (20131876-1888
Evaluation of molecular model-based discovery of ecto-5′-nucleotidase inhibitors on the basis of X-ray structures
N. Furtmann & J. Bajorath
Bioorganic & Medicinal Chemistry (0) (2013url
Design, synthesis and structure–activity relationship of novel quinoxaline derivatives as cancer chemopreventive agent by inhibition of tyrosine kinase receptor
S. A. Galal, A. S. Abdelsamie, S. M. Soliman, J. Mortier, G. Wolber, M. M. Ali, H. Tokuda, N. Suzuki, A. Lida, R. A. Ramadan & H. I. El Diwani
European Journal of Medicinal Chemistry 69 (0) (2013115-124 url
Identification of Michael acceptor-centric pharmacophores with substituents that yield strong thioredoxin reductase inhibitory character correlated to antiproliferative activity
F.-F. Gan, K. K. Kaminska, H. Yang, C.-Y. Liew, P.-C. Leow, C.-L. So, L. N. Tu, A. Roy, C.-W. Yap & T.-S. Kang
Antioxidants & redox signaling (2013)
Molecular Fields in Ligand Discovery
P. J. Gane & A. E. Chan
In Protein-Ligand Interactions; Springer (2013479-499
Synthesis of N4-(substituted phenyl)-N4-alkyl/desalkyl-9H-pyrimido[4,5-b]indole-2,4-diamines and identification of new microtubule disrupting compounds that are effective against multidrug resistant cells
A. Gangjee, N. Zaware, R. K. V. Devambatla, S. Raghavan, C. D. Westbrook, N. F. Dybdal-Hargreaves, E. Hamel & S. L. Mooberry
Bioorganic & Medicinal Chemistry 21 (4) (2013891-902 url
Synthesis and biological activity of 5-chloro-N4-substituted phenyl-9H-pyrimido[4,5-b]indole-2,4-diamines as vascular endothelial growth factor receptor-2 inhibitors and antiangiogenic agents
A. Gangjee, N. Zaware, S. Raghavan, B. C. Disch, J. E. Thorpe, A. Bastian & M. A. Ihnat
Bioorganic & Medicinal Chemistry 21 (7) (20131857-1864 url
Evaluation of cancer dependence and druggability of PRP4 kinase using cellular, biochemical, and structural approaches
Q. Gao, I. Mechin, N. Kothari, Z. Guo, G. Deng, K. Haas, J. McManus, D. Hoffmann, A. Wang & D. Wiederschain
Journal of Biological Chemistry (2013)
Avian lipocalin expression in chickens following Escherichia coli infection and inhibition of avian pathogenic Escherichia coli growth by Ex-FABP
A. Garénaux, S. Houle, B. Folch, G. Dallaire, M. Truesdell, F. Lépine, N. Doucet & C. M. Dozois
Veterinary Immunology and Immunopathology 152 (1–2) (2013156-167 url
Molecular dynamics-based virtual screening: Accelerating drug discovery process by high performance computing
H. Ge, Y. Wang, C. Li, N. Chen, Y. Xie, M. Xu, Y. He, X. Gu, R. Wu & Q. Gu
Journal of chemical information and modeling (2013)
3D-QSAR and docking studies of pentacycloundecylamines at the sigma-1 (σ1) receptor
W. J. Geldenhuys, N. Novotny, S. F. Malan & C. J. Van der Schyf
Bioorganic & Medicinal Chemistry Letters 23 (6) (20131707-1711 url
QSAR models for the prediction of plasma protein binding
Z. Ghafourian T Fau - Amin & Z. Amin
Bioimpacts 3 (1) (201321-27 doi
QM/MM description of platinum–DNA interactions: comparison of binding and DNA distortion of five drugs
K. Gkionis, S. T. Mutter & J. A. Platts
RSC Advances 3 (12) (20134066-4073
Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound
T. F. Gomes, T. E. T. Pompeu, D. A. Rodrigues, F. Noël, R. Menegatti, C. H. Andrade, J. R. Sabino, E. S. Gil, T. Dalla Costa, A. H. Betti, C. B. Antonio, S. M. K. Rates, C. A. M. Fraga, E. J. Barreiro & V. de Oliveira
European Journal of Medicinal Chemistry 62 (0) (2013214-221 url
Rational Design and Binding Mode Duality of MDM2–p53 Inhibitors
F. Gonzalez-Lopez de Turiso, D. Sun, Y. Rew, M. D. Bartberger, H. P. Beck, J. Canon, A. Chen, D. Chow, T. L. Correll, X. Huang, L. D. Julian, F. Kayser, M.-C. Lo, A. M. Long, D. McMinn, J. D. Oliner, T. Osgood, J. P. Powers, A. Y. Saiki, S. Schneider, P. Shaffer, S.-H. Xiao, P. Yakowec, X. Yan, Q. Ye, D. Yu, X. Zhao, J. Zhou, J. C. Medina & S. H. Olson
Journal of Medicinal Chemistry 56 (10) (20134053-4070 doi
Catalyst-Controlled Aliphatic C—H Oxidations with a Predictive Model for Site-Selectivity
P. E. Gormisky & M. C. White
Journal of the American Chemical Society (2013)
Fragment-based discovery of focal adhesion kinase inhibitors
U. Grädler, J. Bomke, D. Musil, V. Dresing, M. Lehmann, G. Hölzemann, H. Greiner, C. Esdar, M. Krier & T. Heinrich
Bioorganic & Medicinal Chemistry Letters 23 (19) (20135401-5409 url
Calculation of substrate binding affinities for a bacterial GH78 rhamnosidase through molecular dynamics simulations
M. Grandits, H. Michlmayr, C. Sygmund & C. Oostenbrink
Journal of Molecular Catalysis B: Enzymatic 92 (0) (201334-43 url
Probing the Metabotropic Glutamate Receptor 5 (mGlu5) Positive Allosteric Modulator (PAM) Binding Pocket: Discovery of Point Mutations That Engender a “Molecular Switch” in PAM Pharmacology
K. J. Gregory, E. D. Nguyen, S. D. Reiff, E. F. Squire, S. R. Stauffer, C. W. Lindsley, J. Meiler & P. J. Conn
Molecular pharmacology 83 (5) (2013991-1006
Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis while Affording a Fluorescent Conjugate
N. P. Grimster, S. Connelly, A. Baranczak, J. Dong, L. B. Krasnova, K. B. Sharpless, E. T. Powers, I. A. Wilson & J. W. Kelly
Journal of the American Chemical Society 135 (15) (20135656-5668 doi
Investigating the release of a hydrophobic peptide from matrices of biodegradable polymers: An integrated method approach
A. V. Gubskaya, I. J. Khan, L. M. Valenzuela, Y. V. Lisnyak & J. Kohn
Polymer 54 (15) (20133806-3820 url
Five-membered iminocyclitol α-glucosidase inhibitors: Synthetic, biological screening and in silico studies
L. R. Guerreiro, E. P. Carreiro, L. Fernandes, T. A. F. Cardote, R. Moreira, A. T. Caldeira, R. C. Guedes & A. J. Burke
Bioorganic & Medicinal Chemistry 21 (7) (20131911-1917 url
A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors
R. Günther, W. Deuther-Conrad, R. Moldovan, S. Fischer & P. Brust
Journal of Cheminformatics 5 (Suppl 1) (2013P40
Cloning, in silico characterization and induction of TiKpp2 MAP kinase in Tilletia indica under the influence of host factor (s) from wheat spikes
A. K. Gupta, G. Joshi, J. Seneviratne, D. Pandey & A. Kumar
Molecular biology reports (20131-12
o-Benzenedisulfonimido–sulfonamides are potent inhibitors of the tumor-associated carbonic anhydrase isoforms CA IX and CA XII
Ö. Güzel-Akdemir, A. Akdemir, S. Isik, D. Vullo & C. T. Supuran
Bioorganic & Medicinal Chemistry 21 (6) (20131386-1391 url
Mechanism of Selective Inhibition of Yohimbine and Its Derivatives in Adrenoceptor α2 Subtypes
L. Hai-Bo, P. Yong, H. Lu-qi, X. Jun & X. Pei-Gen
Journal of Chemistry 2013 (2013)
Identification of Novel Inhibitors of Human Immunodeficiency Virus Type 1 Replication by In Silico Screening Targeting Cyclin T1/Tat Interaction
T. Hamasaki, M. Okamoto & M. Baba
Antimicrobial agents and chemotherapy 57 (3) (20131323-1331
Synthesis and evaluation of 3-(benzylthio)-5-(1< i> H-indol-3-yl)-1, 2, 4-triazol-4-amines as Bcl-2 inhibitory anticancer agents
R. Hamdy, N. Ziedan, S. Ali, M. El-Sadek, E. Lashin, A. Brancale, A. T. Jones & A. D. Westwell
Bioorganic & medicinal chemistry letters 23 (8) (20132391-2394 doi
Using QSPR techniques to predict char yield arising from the thermal degradation of polybenzoxazines
I. Hamerton, B. J. Howlin, P. Mhlanga & W. A. Wan Hassan
Polymer Degradation and Stability 98 (1) (2013446-452 url
New Method To Predict the Thermal Degradation Behavior of Polybenzoxazines from Empirical Data Using Structure Property Relationships
I. Hamerton, S. Thompson, B. J. Howlin & C. A. Stone
Macromolecules (2013)
Nonclassical antifolates, part 4. 5-(2-Aminothiazol-4-yl)-4-phenyl-4H-1,2,4-triazole-3-thiols as a new class of DHFR inhibitors: Synthesis, biological evaluation and molecular modeling study
G. S. Hassan, S. M. El-Messery, F. A. M. Al-Omary, S. T. Al-Rashood, M. I. Shabayek, Y. S. Abulfadl, E.-S. E. Habib, S. M. El-Hallouty, W. Fayad, K. M. Mohamed, B. S. El-Menshawi & H. I. El-Subbagh
European Journal of Medicinal Chemistry 66 (0) (2013135-145 url
Bioisosteric approach in designing new monastrol derivatives: An investigation on their ADMET prediction using in silico derived parameters
S. F. Hassan, U. Rashid, F. L. Ansari & Z. ul-Haq
Journal of Molecular Graphics and Modelling (0) (2013url
Chicken MDA5 Senses Short Double-Stranded RNA with Implications for Antiviral Response against Avian Influenza Viruses in Chicken
T. Hayashi, C. Watanabe, Y. Suzuki, T. Tanikawa, Y. Uchida & T. Saito
Journal of innate immunity (2013)
Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening
K. Heikamp & J. r. Bajorath
Journal of chemical information and modeling 53 (7) (20131595-1601
Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations
K. Heikamp & J. r. Bajorath
Journal of chemical information and modeling 53 (4) (2013791-801
In vitro cross-linking of elastin peptides and molecular characterization of the resultant biomaterials
A. Heinz, C. K. H. Ruttkies, G. Jahreis, C. U. Schräder, K. Wichapong, W. Sippl, F. W. Keeley, R. H. H. Neubert & C. E. H. Schmelzer
Biochimica et Biophysica Acta (BBA) - General Subjects 1830 (4) (20132994-3004 url
Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors
A. M. Helguera, A. Pérez-Garrido, A. Gaspar, J. Reis, F. Cagide, D. Vina, M. N. D. S. Cordeiro & F. Borges
European Journal of Medicinal Chemistry 59 (0) (201375-90 url
Inhibition of MAO‐A and stimulation of behavioural activities in mice by the inactive prodrug form of the anti‐influenza agent oseltamivir
M. Hiasa, Y. Isoda, Y. Kishimoto, K. Saitoh, Y. Kimura, M. Kanai, M. Shibasaki, D. Hatakeyama, Y. Kirino & T. Kuzuhara
British journal of pharmacology 169 (1) (2013115-129
In Silico Prediction of Interactions between Site II on Human Serum Albumin and Profen Drugs
N. Hirayama
ISRN pharmaceutics 2013 (2013)
Synthetic studies of centromere-associated protein-E (CENP-E) inhibitors: 1.Exploration of fused bicyclic core scaffolds using electrostatic potential map
T. Hirayama, M. Okaniwa, T. Imada, A. Ohashi, M. Ohori, K. Iwai, K. Mori, T. Kawamoto, A. Yokota, T. Tanaka & T. Ishikawa
Bioorganic & Medicinal Chemistry IP (0) (2013url
Evaluation of structural features in fungal cytochromes P450 predicted to rule catalytic diversification
P. Hlavica
Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics 1834 (1) (2013205-220 url
Restraining the flexibility of the central linker in terameprocol results in constrained analogs with improved growth inhibitory activity
S. S. H. Ho & M. L. Go
Bioorganic & Medicinal Chemistry Letters (0) (2013url
Identification of catalytically important amino acid residues for enzymatic reduction of glyoxylate in plants
G. J. Hoover, R. Jørgensen, A. Rochon, V. S. Bajwa, A. Merrill & B. J. Shelp
Biochimica et Biophysica Acta (BBA)-Proteins and Proteomics (2013)
Design, synthesis, and in vitro cancer cell growth inhibition evaluation and antimalarial testing of trioxanes installed in cyclic 2-enoate substructures
M. I. Hossain, M. Świtalska, W. Peng, M. Takashima, N. Wang, M. Kaiser, J. Wietrzyk, S. Dan, T. Yamori & T. Inokuchi
European Journal of Medicinal Chemistry 69 (0) (2013294-309 url
How promiscuous are pharmaceutically relevant compounds? a data-driven assessment
Y. Hu & J. Bajorath
The AAPS journal 15 (1) (2013104-111
Free Energy of Translocating an Arginine-Rich Cell-Penetrating Peptide across a Lipid Bilayer Suggests Pore Formation
K. Huang & Angel E. García
Biophysical Journal 104 (2) (2013412-420 url
Preparation and characterization of a monoclonal antibody against the refolded and functional extracellular domain of rat P2X4 receptor
T. Igawa, S. Higashi, Y. Abe, T. Ohkuri, H. Tanaka, S. Morimoto, T. Yamashita, M. Tsuda, K. Inoue & T. Ueda
Journal of biochemistry 153 (3) (2013275-282
Affinity maturation of a CDR3-grafted VHH using in silico analysis and surface plasmon resonance
H. Inoue, A. Suganami, I. Ishida, Y. Tamura & Y. Maeda
Journal of biochemistry (2013mvt058
Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema: Part 2
T. Inoue, M. Morita, T. Tojo, A. Nagashima, A. Moritomo, K. Imai & H. Miyake
Bioorganic & Medicinal Chemistry 21 (9) (20132478-2494 url
Novel 1H-imidazol-2-amine derivatives as potent and orally active vascular adhesion protein-1 (VAP-1) inhibitors for diabetic macular edema treatment
T. Inoue, M. Morita, T. Tojo, A. Nagashima, A. Moritomo & H. Miyake
Bioorganic & Medicinal Chemistry 21 (13) (20133873-3881 url
Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema
T. Inoue, M. Morita, T. Tojo, K. Yoshihara, A. Nagashima, A. Moritomo, M. Ohkubo & H. Miyake
Bioorganic & Medicinal Chemistry 21 (5) (20131219-1233 url
Increase of salt dependence of halophilic nucleoside diphosphate kinase caused by a single amino acid substitution
M. Ishibashi, T. Hayashi, C. Yoshida & M. Tokunaga
Extremophiles (20131-7
A recurrent KCNT1 mutation in two sporadic cases with malignant migrating partial seizures in infancy
A. Ishii, M. Shioda, A. Okumura, H. Kidokoro, M. Sakauchi, S. Shimada, T. Shimizu, M. Osawa, S. Hirose & T. Yamamoto
Gene (0) (2013url
A recurrent KCNT1 mutation in two sporadic cases with malignant migrating partial seizures in infancy. LID - S0378-1119(13)01171-2 [pii] LID - 10.1016/j.gene.2013.08.096 [doi]
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Engineering a Monomeric Fc Domain Modality by N-Glycosylation for the Half-life Extension of Biotherapeutics
T. Ishino, M. Wang, L. Mosyak, A. Tam, W. Duan, K. Svenson, A. Joyce, D. M. O'Hara, L. Lin & W. S. Somers
Journal of Biological Chemistry 288 (23) (201316529-16537
Synthesis, antimicrobial activity and molecular modeling study of substituted 5-aryl-pyrimido [5, 4-c] quinoline-2, 4-diones
M. A. Ismail, S. Al-Shihry, R. K. Arafa & U. El-Ayaan
Journal of Enzyme Inhibition and Medicinal Chemistry 28 (3) (2013530-538
A Possible Molecular Mechanism of Immunomodulatory Activity of Bilirubin
H. Isogai & N. Hirayama
International Journal of Medicinal Chemistry 2013 (2013)
Activity Landscapes, Information Theory, and Structure–Activity Relationships
P. Iyer, D. Stumpfe, M. Vogt, J. Bajorath & G. Maggiora
Molecular Informatics 32 (5‐6) (2013421-430
Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure
C. Jansen, H. Wang, A. J. Kooistra, C. de Graaf, K. M. Orrling, H. Tenor, T. Seebeck, D. Bailey, I. J. de Esch & H. Ke
Journal of medicinal chemistry 56 (5) (20132087-2096
Structural biology of glycoprotein hormones and their receptors: Insights to signaling
X. Jiang, J. A. Dias & X. He
Molecular and Cellular Endocrinology (0) (2013url
Inhibition of Human Intestinal α-Glucosidases by Calystegines
N. Jocković, W. Fischer, M. Brandsch, W. Brandt & B. Dräger
Journal of Agricultural and Food Chemistry 61 (23) (20135550-5557 doi
A practical drug discovery project at the undergraduate level
M. Jonathan Fray & S. J. F. Macdonald
Drug Discovery Today (0) (2013url
Complementary MS Methods Assist Conformational Characterization of Antibodies with Altered S–S Bonding Networks
L. M. Jones, H. Zhang, W. Cui, S. Kumar, J. B. Sperry, J. A. Carroll & M. L. Gross
Journal of the American Society for Mass Spectrometry (20131-11
Studies on an (S)-2-Amino-3-(3-hydroxy-5-methyl-4-isoxazolyl)propionic Acid (AMPA) Receptor Antagonist IKM-159: Asymmetric Synthesis, Neuroactivity, and Structural Characterization
L. Juknaitė, Y. Sugamata, K. Tokiwa, Y. Ishikawa, S. Takamizawa, A. Eng, R. Sakai, D. S. Pickering, K. Frydenvang, G. T. Swanson, J. S. Kastrup & M. Oikawa
Journal of Medicinal Chemistry 56 (6) (20132283-2293 doi
Modeling of antitubercular activity of biphenyl analogs of 2-nitroimidazo [2, 1-b][1, 3] oxazine to rationalize their activity profile
S. Kalra, A. Kumar & M. K. Gupta
Medicinal Chemistry Research (20131-8
In vitro and in silico exploration of IL-2 inhibition by small drug-like molecules
S. Kalsoom, U. Rashid, A. Shaukat, O. M. Abdalla, K. Hussain, W. Khan, S. Nazir, M. A. Mesaik & F. L. Ansari
Medicinal Chemistry Research (20131-13 doi
4β-[4′-(1-(Aryl)ureido)benzamide]podophyllotoxins as DNA topoisomerase I and IIα inhibitors and apoptosis inducing agents
A. Kamal, P. Suresh, M. J. Ramaiah, T. Srinivasa Reddy, R. K. Kapavarapu, B. N. Rao, S. Imthiajali, T. Lakshminarayan Reddy, S. N. C. V. L. Pushpavalli, N. Shankaraiah & M. Pal-Bhadra
Bioorganic & Medicinal Chemistry IN PRESS (0) (2013url
An Alternative Approach to Protein Folding
Y. Kang & C. M. Fortmann
BioMed Research International 2013 (2013)
Neohesperidin dihydrochalcone: Presentation of a small molecule activator of mammalian alpha-amylase as an allosteric effector
E. Kashani-Amin, B. Larijani & A. Ebrahim-Habibi
FEBS Letters 587 (6) (2013652-658 url
Computer aided screening of Accacia nilotica phytochemicals against HCV NS3/4a
M. Khan, M. Qasim, U. A. Ashfaq, S. Idrees & M. Shah
Bioinformation 9 (14) (2013710
Evidence of colorectal cancer risk associated variant Lys25Ser in the proximity of human bone morphogenetic protein 2
W. Khan, Z. Abduljaleel, M. Alanazi & M. Elrobh
Gene 522 (1) (201375-83 url
Identification of Compounds with Potential Antibacterial Activity against Mycobacterium through Structure-Based Drug Screening
T. Kinjo, Y. Koseki, M. Kobayashi, A. Yamada, K. Morita, K. Yamaguchi, R. Tsurusawa, G. Gulten, H. Komatsu & H. Sakamoto
Journal of chemical information and modeling 53 (5) (20131200-1212
How Do Metabolites Differ from Their Parent Molecules and How Are They Excreted?
J. Kirchmair, A. Howlett, J. E. Peironcely, D. S. Murrell, M. J. Williamson, S. E. Adams, T. Hankemeier, L. van Buren, G. Duchateau & W. Klaffke
Journal of chemical information and modeling 53 (2) (2013354-367
Ligand and structure-based classification models for Prediction of P-glycoprotein inhibitors
F. Klepsch, V. Poongavanam & G. F. Ecker
Journal of chemical information and modeling (2013)
The rat adenine receptor: pharmacological characterization and mutagenesis studies to investigate its putative ligand binding site
M. Knospe, C. E. Müller, P. Rosa, A. Abdelrahman, I. von Kügelgen, D. Thimm & A. C. Schiedel
Purinergic signalling (20131-15
Molecular Dynamics Reveal Binding Mode of Glutathionylspermidine by Trypanothione Synthetase
O. Koch, D. Cappel, M. Nocker, T. Jäger, L. Flohé, C. A. Sotriffer & P. M. Selzer
PloS one 8 (2) (2013e56788
Design and synthesis of new tripeptide-type SARS-CoV 3CL protease inhibitors containing an electrophilic arylketone moiety
S. Konno, P. Thanigaimalai, T. Yamamoto, K. Nakada, R. Kakiuchi, K. Takayama, Y. Yamazaki, F. Yakushiji, K. Akaji, Y. Kiso, Y. Kawasaki, S.-E. Chen, E. Freire & Y. Hayashi
Bioorganic & Medicinal Chemistry 21 (2) (2013412-424 url
Identification of an allosteric modulator of the serotonin transporter with novel mechanism of action
S. Kortagere, A. C. K. Fontana, D. R. Rose & O. V. Mortensen
Neuropharmacology 72 (0) (2013282-290 url
Identification of novel antimycobacterial chemical agents through the in silico multi-conformational structure-based drug screening of a large-scale chemical library
Y. Koseki, T. Kinjo, M. Kobayashi & S. Aoki
European Journal of Medicinal Chemistry 60 (0) (2013333-339 url
Discovery of a novel selective PPARγ ligand with partial agonist binding properties by integrated in silico/in vitro work flow
I. Kouskoumvekaki, R. K. Petersen, F. Fratev, O. Taboureau, T. E. Nielsen, T. I. Oprea, S. B. Sonne, E. N. Flindt, S. O. Jonsdottir & K. Kristiansen
Journal of chemical information and modeling 53 (4) (2013923-937
Interaction analysis of HIV-1 antibody 2G12 and Man9GlcNAc2 ligand: Theoretical calculations by fragment molecular orbital and MD methods
Y. Koyama, K. Ueno-Noto & K. Takano
Chemical Physics Letters 578 (0) (2013144-149 url
Structural analysis of B-cell epitopes in antibody:protein complexes
J. V. Kringelum, M. Nielsen, S. B. Padkjær & O. Lund
Molecular Immunology 53 (1–2) (201324-34 doi
Computational Modeling of Environmentally Responsive Hydrogels (ERH) for Drug Delivery System
P. Krishnan Namboori, U. Ranjini, A. A Manakadan, A. Jose, K. Silvipriya, N. Belzik & O. Deepak
Current Computer-Aided Drug Design 9 (1) (201376-82
Computational Investigation of SENP: SUMO Protein‐Protein Interaction for Structure Based Drug Design
A. Kumar & K. Y. Zhang
Molecular Informatics 32 (3) (2013267-280
Grid potential analysis, virtual screening studies and ADME/T profiling on N‐arylsulfonylindoles as anti‐HIV‐1 agents
S. Kumar & M. Tiwari
Journal of Chemometrics (2013)
Unprecedented N→C[1,4] Boc migration: synthesis of 3-carboxyl functionalized 7-azaindolo[2,1-c][1,4]benzoxazine ring system
S. Kurhade, P. A. Ramaiah, P. Prathipati & D. Bhuniya
Tetrahedron 69 (4) (20131354-1362 url
Design, synthesis, and binding mode prediction of 2-pyridone-based selective CB2 receptor agonists
K.-i. Kusakabe, Y. Tada, Y. Iso, M. Sakagami, Y. Morioka, N. Chomei, S. Shinonome, K. Kawamoto, H. Takenaka, K. Yasui, H. Hamana & K. Hanasaki
Bioorganic & Medicinal Chemistry 21 (7) (20132045-2055 url
Conformational epitope consisting of the V3 and V4 loops as a target for potent and broad neutralization of simian immunodeficiency viruses
T. Kuwata, K. Takaki, K. Yoshimura, I. Enomoto, F. Wu, I. Ourmanov, V. M. Hirsch, M. Yokoyama, H. Sato & S. Matsushita
Journal of virology 87 (10) (20135424-5436
Molecular modeling and virtual screening of DNA methyltransferase inhibitors
J. L Medina-Franco & J. Yoo
Current pharmaceutical design 19 (12) (20132138-2147
Dendritic Cell Immunoreceptor Is a New Target for Anti-AIDS Drug Development: Identification of DCIR/HIV-1 Inhibitors
A. A. Lambert, A. Azzi, S.-X. Lin, G. Allaire, K. P. St-Gelais, M. J. Tremblay & C. Gilbert
PloS one 8 (7) (2013e67873
Evaluation of adenine as scaffold for the development of novel P2X3 receptor antagonists
C. Lambertucci, M. Sundukova, D. D. Kachare, D. S. Panmand, D. Dal Ben, M. Buccioni, G. Marucci, A. Marchenkova, A. Thomas, A. Nistri, G. Cristalli & R. Volpini
European Journal of Medicinal Chemistry 65 (0) (201341-50 url
Conformational properties and chiral separation of dibenzo [b, f] thieno [3, 4-d]-fused oxepines and thiepines
G. Landek, I. O. Landek, D. Pešić, M. Mesić & V. Šunjić
Monatshefte für Chemie-Chemical Monthly (20131-8
Fragment based ligand design of novel potent inhibitors of Tankyrases
E. A. Larsson, A. Jansson, F. M. Ng, S. W. Then, R. Panicker, B. Liu, K. Sangthongpitag, V. Pendharkar, S. J. Tai & J. Hill
Journal of medicinal chemistry (2013)
On the use of electronic descriptors for QSAR modelling of PCDDs, PCDFs and dioxin-like PCBs£
M. Larsson, B. Kumar Mishra, M. Tysklind, A. Linusson & P. L. Andersson
SAR and QSAR in Environmental Research (ahead-of-print) (20131-19
Tuning domain size of block copolymers for directed self assembly using polymer blending: molecular dynamics simulation studies
R. A. Lawson, A. J. Peters, P. J. Ludovice & C. L. Henderson
International Society for Optics and Photonics 86801Z-86801Z-10
Coarse grained molecular dynamics model of block copolymer directed self-assembly
R. A. Lawson, A. J. Peters, P. J. Ludovice & C. L. Henderson
International Society for Optics and Photonics 86801Y-86801Y-11
A hit to lead discovery of novel N-methylated imidazolo-, pyrrolo-, and pyrazolo-pyrimidines as potent and selective mTOR inhibitors
W. Lee, D. F. Ortwine, P. Bergeron, K. Lau, L. Lin, S. Malek, J. Nonomiya, Z. Pei, K. D. Robarge, S. Schmidt, S. Sideris & J. P. Lyssikatos
Bioorganic & Medicinal Chemistry Letters 23 (18) (20135097-5104 url
Interruption of the ionic lock in the bradykinin B2 receptor results in constitutive internalization and turns several antagonists into strong agonists
J. Leschner, G. Wennerberg, J. Feierler, M. Bermudez, B. Welte, I. Kalatskaya, G. Wolber & A. Faussner
Journal of Pharmacology and Experimental Therapeutics 344 (1) (201385-95
In silico design of anti-atherogenic biomaterials
D. R. Lewis, V. Kholodovych, M. D. Tomasini, D. Abdelhamid, L. K. Petersen, W. J. Welsh, K. E. Uhrich & P. V. Moghe
Biomaterials 34 (32) (20137950-7959 url
Identification of Novel Androgen Receptor Antagonists Using Structure- and Ligand-Based Methods
H. Li, X. Ren, E. Leblanc, K. Frewin, P. S. Rennie & A. Cherkasov
Journal of Chemical Information and Modeling 53 (1) (2013123-130 doi
Structural Requirements of 3-Carboxyl-4 (1H)-Quinolones as Potential Antimalarials from 2D and 3D QSAR Analysis
J. Li, S. Li, C. Bai, H. Liu & P. Gramatica
Journal of Molecular Graphics and Modelling (2013)
Absolute configuration of Buagafuran: An experimental and theoretical electronic circular dichroism study
L. Li, C. Li, Y.-K. Si & D.-L. Yin
Chinese Chemical Letters 24 (6) (2013500-502 url
Studies on the binding modes of Lassa nucleoprotein complexed with m7GpppG and dTTP by molecular dynamic simulations and free energy calculations
L. Li, D. Li, H. Chen & J.-G. Han
Journal of Biomolecular Structure and Dynamics 31 (3) (2013299-315
Correlation of biological activity with computationally derived structural features from transmembrane hetero-dimers of HIV-1 Vpu with host factors
L.-H. Li & W. B. Fischer
Biochimica et Biophysica Acta (BBA) - Biomembranes (0) (2013url
The FHA and BRCT domains recognize ADP-ribosylation during DNA damage response
M. Li, L.-Y. Lu, C.-Y. Yang, S. Wang & X. Yu
Genes & development 27 (16) (20131752-1768
Design, synthesis and evaluation of flavonoid derivatives as potential multifunctional acetylcholinesterase inhibitors against Alzheimer’s disease
R.-S. Li, X.-B. Wang, X.-J. Hu & L.-Y. Kong
Bioorganic & Medicinal Chemistry Letters 23 (9) (20132636-2641 url
Multifunctional tacrine–flavonoid hybrids with cholinergic, β-amyloid-reducing, and metal chelating properties for the treatment of Alzheimer’s disease
S.-Y. Li, X.-B. Wang, S.-S. Xie, N. Jiang, K. D. G. Wang, H.-Q. Yao, H.-B. Sun & L.-Y. Kong
European Journal of Medicinal Chemistry (0) (2013url
Identification of Novel Phosphodiesterase-4D Inhibitors Prescreened by Molecular Dynamics-Augmented Modeling and Validated by Bioassay
Z. Li, Y.-H. Cai, Y.-K. Cheng, X. Lu, Y.-X. Shao, X. Li, M. Liu, P. Liu & H.-B. Luo
Journal of Chemical Information and Modeling 53 (4) (2013972-981 doi
Virtual Screening in Drug Design
M. Lill
In In Silico Models for Drug Discovery; Springer (20131-12
Membrane undulation induced by NS4A of Dengue virus: a molecular dynamics simulation study
M.-H. Lin, H.-J. Hsu, R. Bartenschlager & W. B. Fischer
Journal of Biomolecular Structure and Dynamics (ahead-of-print) (20131-11
Anti‐inflammatory effect of (E)‐4‐(3, 7‐dimethylocta‐2, 6‐dienylamino) phenol, a new derivative of 4‐nerolidylcatechol
R. C. Lino, F. I. Martins, I. F. Florentino, M. V. M. Nascimento, P. M. Galdino, C. H. Andrade, K. R. Rezende, R. Menegatti & E. A. Costa
Journal of Pharmacy and Pharmacology 65 (1) (2013133-141
Chapter 2 - Protein structure and function
J. A. Littlechild, G. Robin, S. M. R. Stanley M. Roberts & Roy JefferiesA2 - Robin Ganellin & J. Roy
In Introduction to Biological and Small Molecule Drug Research and Development; Elsevier (201357-79 url
Cyclohexanone derivatives with cytotoxicity from the fungus Penicillium commune
F.-z. Liu, J.-w. Ren, J.-s. Tang, X.-z. Liu, Y.-s. Che & X.-s. Yao
Fitoterapia 87 (0) (201378-83 url
Bis(9)-(−)-nor-meptazinol as a novel dual-binding AChEI potently ameliorates scopolamine-induced cognitive deficits in mice
T. Liu, Z. Xia, W.-W. Zhang, J.-r. Xu, X.-X. Ge, J. Li, Y. Cui, Z.-B. Qiu, J. Xu, Q. Xie, H. Wang & H.-Z. Chen
Pharmacology Biochemistry and Behavior 104 (0) (2013138-143 url
Development of fluorinated CB2 receptor agonists for PET studies
C. Lueg, D. Schepmann, R. Günther, P. Brust & B. Wünsch
Bioorganic & Medicinal Chemistry (0) (2013url
Identification of novel activators of constitutive androstane receptor from FDA-approved drugs by integrated computational and biological approaches
C. Lynch, Y. Pan, L. Li, S. S. Ferguson, M. Xia, P. W. Swaan & H. Wang
Pharmaceutical research 30 (2) (2013489-501
Strategic use of conformational bias and structure based design to identify potent JAK3 inhibitors with improved selectivity against the JAK family and the kinome
S. M. Lynch, J. DeVicente, J. C. Hermann, S. Jaime-Figueroa, S. Jin, A. Kuglstatter, H. Li, A. Lovey, J. Menke, L. Niu, V. Patel, D. Roy, M. Soth, S. Steiner, P. Tivitmahaisoon, M. D. Vu & C. Yee
Bioorganic & Medicinal Chemistry Letters 23 (9) (20132793-2800 url
Three-Dimensional Structure Database of Natural Metabolites (3DMET): A Novel Database of Curated 3D Structures
M. H. Maeda & K. Kondo
Journal of chemical information and modeling 53 (3) (2013527-533
Probing the structure of Mycobacterium tuberculosis MbtA: model validation using molecular dynamics simulations and docking studies
L. Maganti, O. S. D. D. Consortium & N. Ghoshal
Journal of Biomolecular Structure and Dynamics (ahead-of-print) (20131-16
Rationalisation and visualisation of non-bonded interactions
S. Maginn, P. Labute, A. Ajamian & C. Williams
Journal of Cheminformatics 5 (Suppl 1) (2013P48
Aggrecanase-2 inhibitors based on the acylthiosemicarbazide zinc-binding group
L. Maingot, J. Elbakali, J. Dumont, D. Bosc, N. Cousaert, A. Urban, G. Deglane, B. Villoutreix, H. Nagase, O. Sperandio, F. Leroux, B. Deprez & R. Deprez-Poulain
European Journal of Medicinal Chemistry 69 (0) (2013244-261 url
Impact of tautomery of 3-(4H-1, 2, 4-triazol-3-ylthio)-N-phenylpropanamide on the COX-1 inhibitory mechanism
A. M. Manikrao, D. R. Chaple, P. N. Khatale, P. M. Sable & R. D. Jawarkar
Journal of Enzyme Inhibition and Medicinal Chemistry 28 (3) (2013523-529
In-silico Interaction Studies of Alternaria brassicae Toxin Destruxin B and Potential Partners of MAPK4 Cascade
K. K. Marmath, P. Giri, S. Sharma, G. Taj & A. Kumar
International Journal of Agriculture, Environment and Biotechnology 6 (2) (2013203-210
Integrating virtual and biochemical screening for protein tyrosine phosphatase inhibitor discovery
K. R. Martin, P. Narang, J. L. Medina-Franco, N. Meurice & J. P. MacKeigan
Methods (0) (2013url
Systematic Mining of Generally Recognized as Safe (GRAS) Flavor Chemicals for Bioactive Compounds
K. Martinez-Mayorga, T. L. Peppard, F. López-Vallejo, A. B. Yongye & J. L. Medina-Franco
Journal of agricultural and food chemistry 61 (31) (20137507-7514
Design, synthesis, and biological evaluation of new 4-thiazolidinone derivatives substituted with benzimidazole ring as potential chemotherapeutic agents
G. N. Masoud, A. M. Youssef, M. M. A. Khalek, A. E. A. Wahab, I. M. Labouta & A. A. Hazzaa
Medicinal Chemistry Research 22 (2) (2013707-725
Synthesis, NMR characterization, X-ray structural analysis and theoretical calculations of amide and ester derivatives of the coumarin scaffold
M. J. Matos, E. Uriarte, L. Santana & S. Vilar
Journal of Molecular Structure 1041 (0) (2013144-150 url
Comparative study of the 3-phenylcoumarin scaffold: Synthesis, X-ray structural analysis and semiempirical calculations of a selected series of compounds
M. J. Matos, S. Vilar, N. P. Tatonetti, L. Santana & E. Uriarte
Journal of Molecular Structure 1050 (0) (2013185-191 url
Characterization of a Single Chain Fv Antibody that Reacts with Free Morphine
M. Matsukizono, M. Kamegawa, K. Tanaka, S. Kohra, K. Arizono, Y. Hamazoe & K. Sugimura
Antibodies 2 (1) (201393-112
A novel in-frame deletion of the RUNX2 gene causes a classic form of cleidocranial dysplasia
M. Matsushita, H. Kitoh, H. Kaneko, K. Mishima, Y. Itoh, Y. Tokita & N. Ishiguro
Journal of bone and mineral metabolism (20131-4
Structure–activity relationship of 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole analogues as 5-HT6 receptor agonists
C. Mattsson, P. Svensson, H. Boettcher & C. Sonesson
European Journal of Medicinal Chemistry 63 (0) (2013578-588 url
C. M. May
Volume 113In Progress in Molecular Biology and Translational Science; Academic Press (2013403-414 url
Identification of potent, selective, CNS-targeted inverse agonists of the ghrelin receptor
K. F. McClure, M. Jackson, K. O. Cameron, D. W. Kung, D. A. Perry, S. T. M. Orr, Y. Zhang, J. Kohrt, M. Tu, H. Gao, D. Fernando, R. Jones, N. Erasga, G. Wang, J. Polivkova, W. Jiao, R. Swartz, H. Ueno, S. K. Bhattacharya, I. A. Stock, S. Varma, V. Bagdasarian, S. Perez, D. Kelly-Sullivan, R. Wang, J. Kong, P. Cornelius, L. Michael, E. Lee, A. Janssen, S. J. Steyn, K. Lapham & T. Goosen
Bioorganic & Medicinal Chemistry Letters 23 (19) (20135410-5414 url
Complete methane-to-methanol catalytic cycle: A DFT study of oxygen atom transfer from N2O to late-row (MNi, Cu, Zn) β-diketiminate CH activation catalysts
C. L. McMullin, A. W. Pierpont & T. R. Cundari
Polyhedron 52 (0) (2013945-956 url
S[+] Apomorphine is a CNS penetrating activator of the Nrf2-ARE pathway with activity in mouse and patient fibroblast models of amyotrophic lateral sclerosis
R. J. Mead, A. Higginbottom, S. P. Allen, J. Kirby, E. Bennett, S. C. Barber, P. R. Heath, A. Coluccia, N. Patel, I. Gardner, A. Brancale, A. J. Grierson & P. J. Shaw
Free Radical Biology and Medicine 61 (0) (2013438-452 url
Docking of a novel DNA methyltransferase inhibitor identified from high-throughput screening: insights to unveil inhibitors in chemical databases
J. L. Medina-Franco & J. Yoo
Molecular diversity (20131-8
2011 CCNP Heinz Lehman Award paper: Searching for an endogenous anti-Alzheimer molecule: identifying small molecules in the brain that slow Alzheimer disease progression by inhibition of β-amyloid aggregation
A. R. Meek, G. A. Simms & D. F. Weaver
Journal of Psychiatry & Neuroscience: JPN 38 (4) (2013269
Searching for an endogenous anti-Alzheimer molecule: identifying small molecules in the brain that slow Alzheimer disease progression by inhibition of β-amyloid aggregation
A. R. Meek, G. A. Simms & D. F. Weaver
Synthesis and Biological Evaluation of Purine 2′‐Fluoro‐2′‐deoxyriboside ProTides as Anti‐influenza Virus Agents
S. Meneghesso, E. Vanderlinden, A. Brancale, J. Balzarini, L. Naesens & C. McGuigan
ChemMedChem 8 (3) (2013415-425
The three-dimensional context of a double helix determines the fluorescence of the internucleoside-tethered pair of fluorophores
S. Metelev V Fau - Zhang, D. Zhang S Fau - Tabatadze, A. T. N. Tabatadze D Fau - Kumar, A. Kumar At Fau - Bogdanov & A. Bogdanov
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Using Combined Computational Techniques to Predict the Glass Transition Temperatures of Aromatic Polybenzoxazines
P. Mhlanga, W. A. W. Hassan, I. Hamerton & B. J. Howlin
PloS one 8 (1) (2013e53367
Catalytic preference of Salmonella typhimurium LT2 sialidase for N-acetylneuraminic acid residues over N-glycolylneuraminic acid residues
A. Minami, S. Ishibashi, K. Ikeda, E. Ishitsubo, T. Hori, H. Tokiwa, R. Taguchi, D. Ieno, T. Otsubo, Y. Matsuda, S. Sai, M. Inada & T. Suzuki
FEBS Open Bio 3 (0) (2013231-236 url
Rapid and Sensitive Online Determination of Some Selective α1-Blockers by Flow Injection Analysis with Micelle-Enhanced Fluorescence Detection
N. A. Mohamed, S. Ahmed & S. A. El Zohny
Journal of fluorescence (20131-11
Design, synthesis and molecular docking of some new 1, 2, 4-triazolobenzimidazol-3-yl acetohydrazide derivatives with anti-inflammatory-analgesic activities
A. F. Mohammed, S. G. Abdel-Moty, M. A. Hussein & A.-A. M. Abdel-Alim
Archives of pharmacal research (20131-15
New approaches for the synthesis of pyrazole, thiophene, thieno [2, 3-b] pyridine, and thiazole derivatives together with their anti-tumor evaluations
R. M. Mohareb, A. E. Abdallah & M. A. Abdelaziz
Medicinal Chemistry Research (20131-16
Cytotoxicity of novel 4, 5, 6, 7-tetrahydrobenzo [b] thiophene derivatives towards human tumor and normal cell lines and their uses as anti-leishmanial agents
R. M. Mohareb & A. A. Fahmy
European Chemical Bulletin 2 (8) (2013545-553
Discovery of new heterocycles with activity against human neutrophile elastase based on a boron promoted one-pot assembly reaction
F. Montalbano, P. Cal, M. Carvalho, L. M. Gonçalves, S. D. Lucas, R. C. Guedes, L. Veiros, R. Moreira & P. M. Gois
Org. Biomol. Chem. (2013)
Predictive QSAR models development and validation for human ether-a-go-go related gene (hERG) blockers using newer tools
N. H. N. Moorthy, M. J. Ramos & P. A. Fernandes
Journal of enzyme inhibition and medicinal chemistry (0) (20131-8
Lipid-based formulations for oral administration of poorly water-soluble drugs
H. Mu, R. Holm & A. Müllertz
International Journal of Pharmaceutics IP (0) (2013url
Azido derivatives of cellobiose: oxidation at C1 with cellobiose dehydrogenase from Sclerotium rolfsii
D. Mulla, D. Kracher, R. Ludwig, G. Nagy, M. Grandits, W. Holzer, Y. Saber, N. Gabra, H. Viernstein & F. M. Unger
Carbohydrate Research (0) (2013url
A comparative study of the binding modes of recently launched dipeptidyl peptidase IV inhibitors in the active site
M. Nabeno, F. Akahoshi, H. Kishida, I. Miyaguchi, Y. Tanaka, S. Ishii & T. Kadowaki
Biochemical and Biophysical Research Communications 434 (2) (2013191-196 url
Interaction of N-acylated and N-alkylated chitosans included in liposomes with lipopolysaccharide of gram-negative bacteria
G. Naberezhnykh, V. Gorbach, G. Likhatskaya, S. Y. Bratskaya & T. Solov’eva
Biochemistry (Moscow) 78 (3) (2013301-308
Development of a Peptide Antagonist against fsr Quorum Sensing of Enterococcus faecalis
J. Nakayama, R. Yokohata, M. Sato, T. Suzuki, T. Matsufuji, K. Nishiguchi, T. Kawai, Y. Yamanaka, K. Nagata, M. Tanokura & K. Sonomoto
ACS Chemical Biology 8 (4) (2013804-811 doi
Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns
V. Namasivayam, Y. Hu, J. Balfer & J. Bajorath
Journal of Chemical Information and Modeling 53 (6) (20131272-1281 doi
CD4 mimics as HIV entry inhibitors: Lead optimization studies of the aromatic substituents
T. Narumi, H. Arai, K. Yoshimura, S. Harada, Y. Hirota, N. Ohashi, C. Hashimoto, W. Nomura, S. Matsushita & H. Tamamura
Bioorganic & Medicinal Chemistry 21 (9) (20132518-2526 url
Chromatographic and Molecular Simulation Study on the Chiral Recognition of Atracurium Besylate Positional Isomers on Cellulose Tri-3, 5-Dimethylphenycarbamate (CDMPC) Column and its Recognition Mechanism
T. Ndorbor, Y. Wang, D. Huaijing, D. Zhizhang & J. Kolawole
J Chromat Separation Techniq 4 (176) (20132
Strategy to Target the Substrate Binding site of SET Domain Protein Methyltransferases
K. T. Nguyen, F. Li, G. Poda, D. Smil, M. Vedadi & M. Schapira
Journal of Chemical Information and Modeling 53 (3) (2013681-691 doi
Design and pharmacological characterization of VUF14480, a covalent partial agonist that interacts with cysteine 983.36 of the human histamine H4 receptor
S. Nijmeijer, H. Engelhardt, S. Schultes, A. Stolpe, V. Lusink, C. Graaf, M. Wijtmans, E. Haaksma, I. Esch & K. Stachurski
British journal of pharmacology (2013)
Detailed analysis of biased histamine H4 receptor signalling by JNJ 7777120 analogues
S. Nijmeijer, H. Vischer, F. Sirci, S. Schultes, H. Engelhardt, C. Graaf, E. Rosethorne, S. Charlton & R. Leurs
British journal of pharmacology (2013)
Design, synthesis and biological evaluation of di-substituted cinnamic hydroxamic acids bearing urea/thiourea unit as potent histone deacetylase inhibitors
C. Ning, Y. Bi, Y. He, W. Huang, L. Liu, Y. Li, S. Zhang, X. Liu & N. Yu
Bioorganic & Medicinal Chemistry Letters (0) (2013url
Gag-CA Q110D mutation elicits TRIM5-independent enhancement of HIV-1mt replication in macaque cells
M. Nomaguchi, M. Yokoyama, K. Kono, E. E. Nakayama, T. Shioda, A. Saito, H. Akari, Y. Yasutomi, T. Matano, H. Sato & A. Adachi
Microbes and Infection 15 (1) (201356-65 url
SAP97 Controls the Trafficking and Resensitization of the Beta-1-Adrenergic Receptor through Its PDZ2 and I3 Domains
M. M. Nooh, A. P. Naren, S.-J. Kim, Y. K. Xiang & S. W. Bahouth
PloS one 8 (5) (2013e63379
Autotaxin inhibition: Development and application of computational tools to identify site-selective lead compounds
D. D. Norman, A. Ibezim, W. E. Scott, S. White, A. L. Parrill & D. L. Baker
Bioorganic & Medicinal Chemistry (0) (2013url
Ligand promiscuity through the eyes of the aminoglycoside N3 acetyltransferase IIa
A. L. Norris & E. H. Serpersu
Protein Science (2013)
Characterisation of an l-Haloacid Dehalogenase from the Marine Psychrophile Psychromonas ingrahamii with Potential Industrial Application
H. R. Novak, C. Sayer, J. Panning & J. A. Littlechild
Marine Biotechnology (20131-11
Synthesis and biochemical activities of antiproliferative amino acid and phosphate derivatives of microtubule-disrupting β-lactam combretastatins
N. M. O'Boyle, L. M. Greene, N. O. Keely, S. Wang, T. S. Cotter, D. M. Zisterer & M. J. Meegan
European Journal of Medicinal Chemistry 62 (0) (2013705-721 url
Novel inhibitor of bacterial sphingomyelinase, SMY-540, developed based on three-dimensional structure analysis
M. Oda, H. Imagawa, R. Kato, K. Yabiku, T. Yoshikawa, T. Takemoto, H. Takahashi, H. Yamamoto, M. Nishizawa & J. Sakurai
Journal of enzyme inhibition and medicinal chemistry (0) (20131-8
Design and synthesis of bicyclic heterocycles as potent γ-secretase modulators
D. Oehlrich, F. J. R. Rombouts, D. Berthelot, F. P. Bischoff, M. A. J. De Cleyn, L. Jaroskova, G. Macdonald, M. Mercken, M. Surkyn, A. A. Trabanco, G. Tresadern, S. Van Brandt, A. I. Velter, T. Wu & H. J. M. Gijsen
Bioorganic & Medicinal Chemistry Letters 23 (17) (20134794-4800 url
Design and synthesis of a series of α-benzyl phenylpropanoic acid-type peroxisome proliferator-activated receptor (PPAR) gamma partial agonists with improved aqueous solubility
M. Ohashi, T. Oyama, E. W. Putranto, T. Waku, H. Nobusada, K. Kataoka, K. Matsuno, M. Yashiro, K. Morikawa, N.-h. Huh & H. Miyachi
Bioorganic & Medicinal Chemistry 21 (8) (20132319-2332 url
Evaluation of Cytotoxiciy and Tumor-specificity of Licorice Flavonoids Based on Chemical Structure
H. Ohno, D. Araho, Y. Uesawa, H. Kagaya, M. Ishihara, H. Sakagami & M. Yamamoto
Anticancer research 33 (8) (20133061-3068
Exploring Structural Requirements for a Class of Nucleoside Inhibitors (PfdUTPase) as Antimalarials: First Report on QSAR, Pharmacophore Mapping and Multiple Docking Studies
P. Ojha & K. Roy
Combinatorial chemistry & high throughput screening (2013)
Exploring Structural Requirements for a Class of Nucleoside Inhibitors (PfdUTPase) as Antimalarials: First Report on QSAR, Pharmacophore Mapping and Multiple Docking Studies
K. Ojha Pk Fau - Roy & K. Roy
(1875-5402 (Electronic)) (2013)
Modeling of peptide–silica interaction based on four-body corrected fragment molecular orbital (FMO4) calculations
Y. Okiyama, T. Tsukamoto, C. Watanabe, K. Fukuzawa, S. Tanaka & Y. Mochizuki
Chemical Physics Letters 566 (0) (201325-31 url
Prediction of site-specific interactions in antibody-antigen complexes: the proABC method and server
P. P. Olimpieri, A. Chailyan, A. Tramontano & P. Marcatili
Bioinformatics 29 (18) (20132285-2291
An Endoperoxide‐Based Hybrid Approach to Deliver Falcipain Inhibitors Inside Malaria Parasites
R. Oliveira, A. S. Newton, R. C. Guedes, D. Miranda, R. K. Amewu, A. Srivastava, J. Gut, P. J. Rosenthal, P. M. O'Neill & S. A. Ward
ChemMedChem 8 (9) (20131528-1536
Discovery of the First Histone Deacetylase 6/8 Dual Inhibitors
D. E. Olson, F. F. Wagner, T. Kaya, J. P. Gale, N. Aidoud, E. L. Davoine, F. Lazzaro, M. Weïwer, Y.-L. Zhang & E. B. Holson
Journal of Medicinal Chemistry 56 (11) (20134816-4820 doi
Descriptor-based Fitting of Structurally Diverse LPA1 Inhibitors into a Single predictive Mathematical Model
O. Omotuyi & H. Ueda
J Phys Chem Biophys 3 (121) (20132161-0398.1000121
P5-type sulfhydryl oxidoreductase promotes the sorting of proteins to protein body I in rice endosperm cells
Y. Onda & Y. Kawagoe
Plant signaling & behavior 8 (2) (2013e23075
Synthesis, molecular modeling and evaluation of novel N′-2-(4-benzylpiperidin-/piperazin-1-yl)acylhydrazone derivatives as dual inhibitors for cholinesterases and Aβ aggregation
E. Özturan Özer, O. Unsal Tan, K. Ozadali, T. Küçükkılınç, A. Balkan & G. Uçar
Bioorganic & Medicinal Chemistry Letters 23 (2) (2013440-443 url
Pyrrolopyrazines as Selective Spleen Tyrosine Kinase Inhibitors
F. Padilla, N. Bhagirath, S. Chen, E. Chiao, D. M. Goldstein, J. C. Hermann, J. Hsu, J. J. Kennedy-Smith, A. Kuglstatter & C. Liao
Journal of medicinal chemistry 56 (4) (20131677-1692
Protein Contacts and Ligand Binding in the Inward‐Facing Model of Human P‐Glycoprotein
I. K. Pajeva, M. Hanl & M. Wiese
ChemMedChem 8 (5) (2013748-762
A Small Compound Targeting the Interaction between Nonstructural Proteins 2B and 3 Inhibits Dengue Virus Replication
S. Pambudi, N. Kawashita, S. Phanthanawiboon, M. D. Omokoko, P. Masrinoul, A. Yamashita, K. Limkittikul, T. Yasunaga, T. Takagi, K. Ikuta & T. Kurosu
Biochemical and Biophysical Research Communications (0) (2013url
Advances in the development of Rho-associated protein kinase (ROCK) inhibitors
P. Pan, M. Shen, H. Yu, Y. Li, D. Li & T. Hou
Drug Discovery Today (0) (2013url
A novel platinum complex of the histone deacetylase inhibitor belinostat: Rational design, development and in vitro cytotoxicity
J. P. Parker, H. Nimir, D. M. Griffith, B. Duff, A. J. Chubb, M. P. Brennan, M. P. Morgan, D. A. Egan & C. J. Marmion
Journal of Inorganic Biochemistry 124 (0) (201370-77 url
Chapter Five - Computational Design and Experimental Characterization of GPCR Segment Models
A. L. Parrill & P. M. Conn
Volume 522In Methods in Enzymology; Academic Press (201381-95 url
Identification of potent Yes1 kinase inhibitors using a library screening approach
P. R. Patel, H. Sun, S. Q. Li, M. Shen, J. Khan, C. J. Thomas & M. I. Davis
Bioorganic & Medicinal Chemistry Letters 23 (15) (20134398-4403 url
Argyreia nervosa (Burm. f.): Receptor profiling of lysergic acid amide and other potential psychedelic LSD-like compounds by computational and binding assay approaches
A. Paulke, C. Kremer, C. Wunder, J. Achenbach, B. Djahanschiri, A. Elias, J. Stefan Schwed, H. Hübner, P. Gmeiner, E. Proschak, S. W. Toennes & H. Stark
Journal of Ethnopharmacology 148 (2) (2013492-497 url
Hydroxyethylamine-based inhibitors of BACE1: P1–P3 macrocyclization can improve potency, selectivity, and cell activity
L. D. Pennington, D. A. Whittington, M. D. Bartberger, S. R. Jordan, H. Monenschein, T. T. Nguyen, B. H. Yang, Q. M. Xue, F. Vounatsos, R. C. Wahl, K. Chen, S. Wood, M. Citron, V. F. Patel, S. A. Hitchcock & W. Zhong
Bioorganic & Medicinal Chemistry Letters 23 (15) (20134459-4464 url
The α-helical regions of KERP1 are important in Entamoeba histolytica adherence to human cells
D. Perdomo, B. Baron, A. Rojo-Domínguez, B. Raynal, P. England & N. Guillén
Scientific reports 3 (2013)
Structural Analysis of Guanylyl Cyclase-Activating Protein-2 (GCAP-2) Homodimer by Stable Isotope-Labeling, Chemical Cross-Linking, and Mass Spectrometry
J. Pettelkau, I. Thondorf, S. Theisgen, H. Lilie, T. Schröder, C. Arlt, C. H. Ihling & A. Sinz
Journal of the American Society for Mass Spectrometry (20131-11
Design, synthesis and brain uptake of LAT1-targeted amino acid prodrugs of dopamine
L. Peura, K. Malmioja, K. Huttunen, J. Leppänen, M. Hämäläinen, M. M. Forsberg, J. Rautio & K. Laine
Pharmaceutical research (20131-15
The brominated flame retardant TBECH activates the zebrafish (Danio rerio) androgen receptor, alters gene transcription and causes developmental disturbances
A. Pradhan, J. B. Kharlyngdoh, S. Asnake & P.-E. Olsson
Aquatic Toxicology 142–143 (0) (201363-72 url
Crystal Structure of a Novel N-Substituted L-Amino Acid Dioxygenase from Burkholderia ambifaria AMMD
H.-M. Qin, T. Miyakawa, M. Z. Jia, A. Nakamura, J. Ohtsuka, Y.-L. Xue, T. Kawashima, T. Kasahara, M. Hibi & J. Ogawa
PloS one 8 (5) (2013e63996
Pyrazolone Derivatives: Synthesis, Anti-inflammatory, Analgesic, Quantitative Structure–Activity Relationship and in Vitro Studies
F. A.-F. Ragab, N. M. Abdel-Gawad, H. H. Georgey & M. F. Said
Chemical and Pharmaceutical Bulletin 61 (8) (2013834-845
Pd/C-mediated synthesis of (Z)-3-alkylidenephthalides of potential pharmacological interest
D. Rambabu, G. P. Kumar, B. D. Kumar, R. Kapavarapu, M. V. B. Rao & M. Pal
Tetrahedron Letters 54 (23) (20132989-2995 url
Antihyperglycemic and sub-chronic antidiabetic actions of morolic and moronic acids,< i> in vitro and< i> in silico inhibition of 11β-HSD 1
J. J. Ramírez-Espinosa, S. García-Jiménez, M. Y. Rios, J. L. Medina-Franco, F. López-Vallejo, S. P. Webster, M. Binnie, M. Ibarra-Barajas, R. Ortiz-Andrade & S. Estrada-Soto
Phytomedicine (2013)
Structure-Activity-Relationships of Benzimidazole-based Glutaminyl Cyclase Inhibitors Featuring a Heteroaryl-scaffold
D. Ramsbeck, M. Buchholz, B. Koch, L. Böhme, T. Hoffmann, H.-U. Demuth & U. Heiser
Journal of medicinal chemistry (2013)
Structure based virtual screening-driven identification of Monastrol as a potent urease inhibitor
U. Rashid, I. Batool, A. Wadood, A. Khan, M. I. Chaudharyd & F. L. Ansari
Journal of Molecular Graphics and Modelling (2013)
Structure based virtual screening-driven identification of monastrol as a potent urease inhibitor
U. Rashid, I. Batool, A. Wadood, A. Khan, Z. ul-Haq, M. I. Chaudhary & F. L. Ansari
Journal of Molecular Graphics and Modelling 43 (0) (201347-57 url
Indexing molecules for their hERG liability
A. Rayan, M. Falah, J. Raiyn, B. Da'adoosh, S. Kadan, H. Zaid & A. Goldblum
European Journal of Medicinal Chemistry 65 (0) (2013304-314 url
Chemically Advanced Template Search (CATS) for Scaffold‐Hopping and Prospective Target Prediction for ‘Orphan’Molecules
M. Reutlinger, C. P. Koch, D. Reker, N. Todoroff, P. Schneider, T. Rodrigues & G. Schneider
Molecular Informatics 32 (2) (2013133-138
On-Chip Synthesis and Screening of a Sialoside Library Yields a High Affinity Ligand for Siglec-7
C. D. Rillahan, E. Schwartz, C. Rademacher, R. McBride, J. Rangarajan, V. V. Fokin & J. C. Paulson
ACS chemical biology (2013)
Vibrational spectra, DFT calculations, and conformations of 5′-chloro-1-isopropyl-7-azaindirubin-3′-oxime
T. J. Robbins, Y. Wang, Q.-Z. Yao, Z.-H. Wang, J. Cheng & Y.-S. Li
Journal of Molecular Structure 1048 (0) (201351-58 url
Steering Target Selectivity and Potency by Fragment‐Based De Novo Drug Design
T. Rodrigues, T. Kudoh, F. Roudnicky, Y. F. Lim, Y. C. Lin, C. P. Koch, M. Seno, M. Detmar & G. Schneider
Angewandte Chemie International Edition (2013)
Flavones as isosteres of 4(1H)-quinolones: discovery of ligand efficient and dual stage antimalarial lead compounds
T. Rodrigues, A. S. Ressurreição, F. P. da Cruz, I. S. Albuquerque, J. Gut, M. P. Carrasco, D. Gonçalves, R. C. Guedes, D. J. V. A. dos Santos, M. M. Mota, P. J. Rosenthal, R. Moreira, M. Prudêncio & F. Lopes
European Journal of Medicinal Chemistry (0) (2013url
Evaluation of potential Myt1 kinase inhibitors by TR-FRET based binding assay
A. Rohe, C. Göllner, K. Wichapong, F. Erdmann, G. M. A. Al-Mazaideh, W. Sippl & M. Schmidt
European Journal of Medicinal Chemistry 61 (0) (201341-48 url
Homology modeling, ligand docking and in silico mutagenesis of neurospora Hsp80 (90): insight into intrinsic ATPase activity
S. S. Roy, R. W. Wheatley & M. Kapoor
Journal of Molecular Graphics and Modelling 44 (0) (201354-69 url
The contribution of atom accessibility to site of metabolism models for cytochromes P450
P. Rydberg, M. Rostkowski, D. E. Gloriam & L. Olsen
Molecular pharmaceutics 10 (4) (20131216-1223
The synergic modeling for the binding of fluoroquinolone antibiotics to the hERG potassium channel
S. Ryu, Y. N. Imai & S. Oiki
Bioorganic & Medicinal Chemistry Letters 23 (13) (20133848-3851 url
QSAR and Pharmacophore Analysis of a Series of Piperidinyl Urea Derivatives as hERG Blockers and H3 Antagonists
N. S Hari Narayana Moorthy, M. J Ramos & P. A Fernandes
Current Drug Discovery Technologies 10 (1) (201347-58
Identification of GNE-293, a potent and selective PI3Kδ inhibitor: Navigating in vitro genotoxicity while improving potency and selectivity
B. S. Safina, Z. K. Sweeney, J. Li, B. K. Chan, A. Bisconte, D. Carrera, G. Castanedo, M. Flagella, R. Heald, C. Lewis, J. M. Murray, J. Nonomiya, J. Pang, S. Price, K. Reif, L. Salphati, E. M. Seward, B. Wei & D. P. Sutherlin
Bioorganic & Medicinal Chemistry Letters 23 (17) (20134953-4959 url
Binding of chondroitin 4-sulfate to cathepsin S regulates its enzymatic activity
J. Sage, F. Mallevre, F. Barbarin-Costes, S. A. Samsonov, J.-P. Gehrcke, M. T. Pisabarro, E. Perrier, S. Schnebert, A. Roget & T. Livache
Biochemistry (2013)
Binding of Chondroitin 4-Sulfate to Cathepsin S Regulates Its Enzymatic Activity
J. Sage, F. Mallèvre, F. Barbarin-Costes, S. A. Samsonov, J.-P. Gehrcke, M. T. Pisabarro, E. Perrier, S. Schnebert, A. Roget, T. Livache, C. Nizard, G. Lalmanach & F. Lecaille
Biochemistry 52 (37) (20136487-6498 doi
Novel small molecule inhibitors targeting the “switch region” of bacterial RNAP: Structure-based optimization of a virtual screening hit
J. H. Sahner, M. Groh, M. Negri, J. Haupenthal & R. W. Hartmann
European Journal of Medicinal Chemistry 65 (0) (2013223-231 url
X-ray Structure Analysis and Characterization of AFUEI, an Elastase Inhibitor from Aspergillus fumigatus
M. Sakuma, K. Imada, Y. Okumura, K.-i. Uchiya, N. Yamashita, K. Ogawa, A. Hijikata, T. Shirai, M. Homma & T. Nikai
Journal of Biological Chemistry 288 (24) (201317451-17459
The promotion of osteoclastogenesis by sulfated hyaluronan through interference with osteoprotegerin and receptor activator of NF-κB ligand/osteoprotegerin complex formation
J. Salbach-Hirsch, J. Kraemer, M. Rauner, S. A. Samsonov, M. T. Pisabarro, S. Moeller, M. Schnabelrauch, D. Scharnweber, L. C. Hofbauer & V. Hintze
Biomaterials 34 (31) (20137653-7661 url
Identification of novel SIRT3 inhibitor scaffolds by virtual screening
H. S. Salo, T. Laitinen, A. Poso, E. Jarho & M. Lahtela-Kakkonen
Bioorganic & Medicinal Chemistry Letters 23 (10) (20132990-2995 url
Importance of IdoA and IdoA(2S) ring conformations in computational studies of glycosaminoglycan-protein interactions
S. Samsonov & M. Teresa Pisabarro
Carbohydrate Research (0) (2013url
The use of isothermal titration calorimetry and molecular dynamics to show variability in DNA transfection performance
O. Samsonova, S. Glinca, A. Biela, C. Pfeiffer, E. Dayyoub, D. Sahin, G. Klebe & T. Kissel
Acta Biomaterialia 9 (2) (20134994-5002 url
Novel Inhibitors of Rad6 Ubiquitin Conjugating Enzyme: Design, Synthesis, Identification, and Functional Characterization
M. A. Sanders, G. Brahemi, P. Nangia-Makker, V. Balan, M. Morelli, H. Kothayer, A. D. Westwell & M. P. Shekhar
Molecular cancer therapeutics 12 (4) (2013373-383
Novel VEGFR-2 kinase inhibitors identified by the back-to-front approach
K. Sanphanya, S. K. Wattanapitayakul, S. Phowichit, V. V. Fokin & O. Vajragupta
Bioorganic & Medicinal Chemistry Letters 23 (10) (20132962-2967 url
Discovery of Entamoeba histolytica hexokinase 1 inhibitors through homology modeling and virtual screening
M. L. Saucedo-Mendiola, J. M. Salas-Pacheco, H. Nájera, A. Rojo-Domínguez, L. Yépez-Mulia, C. Avitia-Domínguez & A. Téllez-Valencia
Journal of enzyme inhibition and medicinal chemistry (0) (20131-8
Chemotherapeutic Potential of 2-[Piperidinoethoxyphenyl]-3-Phenyl-2H-Benzo (b) pyran in Estrogen Receptor-Negative Breast Cancer Cells: Action via Prevention of EGFR Activation and Combined Inhibition of PI-3-K/Akt/FOXO and MEK/Erk/AP-1 Pathways
R. Saxena, V. Chandra, M. Manohar, K. Hajela, U. Debnath, Y. S. Prabhakar, K. S. Saini, R. Konwar, S. Kumar & K. Megu
PloS one 8 (6) (2013e66246
How to Solve the Problems of Docking into a Symmetric Binding Site: The Example of the hERG Channel
Sci Pharm 1306 (02) (20131307-01
Nonpeptidic Propargylamines as Inhibitors of Lysine Specific Demethylase 1 (LSD1) with Cellular Activity
M. L. Schmitt, A.-T. Hauser, L. Carlino, M. Pippel, J. Schulz-Fincke, E. Metzger, D. Willmann, T. Yiu, M. Barton, R. Schüle, W. Sippl & M. Jung
Journal of Medicinal Chemistry (2013doi
Natural sesquiterpene lactones as inhibitors of Myb-dependent gene expression: Structure–activity relationships
C. Schomburg, W. Schuehly, F. B. Da Costa, K.-H. Klempnauer & T. J. Schmidt
European Journal of Medicinal Chemistry 63 (0) (2013313-320 url
Combining Quantum Mechanical Ligand Conformation Analysis and Protein Modeling to Elucidate GPCR–Ligand Binding Modes
S. Schultes, H. Engelhardt, L. Roumen, O. P. Zuiderveld, E. E. Haaksma, I. J. de Esch, R. Leurs & C. de Graaf
ChemMedChem 8 (1) (201349-53
Investigations on synthesis and structure elucidation of novel [1,2,4]triazolo[1,2-a]pyridazine-1-thiones and their inhibitory activity against inducible nitric oxide synthase
U. Schulz, A. Grossmann, M. Witetschek, C. Lemmerhirt, M. Polzin, B. Haertel, H. Wanka & O. Morgenstern
Bioorganic & Medicinal Chemistry (0) (2013url
Study on the interaction of the drug mesalamine with calf thymus DNA using molecular docking and spectroscopic techniques
N. Shahabadi, S. M. Fili & F. Kheirdoosh
Journal of Photochemistry and Photobiology B: Biology 128 (0) (201320-26 url
SVM Based Descriptor Selection and Classification of Neurodegenerative Disease Drugs for Pharmacological Modeling
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Molecular Informatics 32 (3) (2013241-249
Dependence of QSAR Models on the Selection of Trial Descriptor Sets: A Demonstration Using Nanotoxicity Endpoints of Decorated Nanotubes
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Journal of chemical information and modeling 53 (1) (2013142-158
Targeting recruitment of Disruptor Of Telomeric silencing 1-Like (DOT1L): Characterizing the interactions between DOT1L and Mixed Lineage Leukemia (MLL) fusion proteins
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Journal of Biological Chemistry (2013)
Building in molecular diversity for targeted libraries
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A Non-Synonymous Coding Variant (L616F) in the TLR5 Gene Is Potentially Associated with Crohn's Disease and Influences Responses to Bacterial Flagellin
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Diversity in Itraconazole Cocrystals with Aliphatic Dicarboxylic Acids of Varying Chain Length
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Biochemical characterization and ligand-binding properties of trehalose-6-phosphate phosphatase from Mycobacterium tuberculosis
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Recent advances in pharmacophore modeling and its application to anti-influenza drug discovery
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Expert opinion on drug discovery 8 (4) (2013411-426
A Practical Estimation Method for Analyzing Adverse Drug Reactions Using Data Mining
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Therapeutic Innovation & Regulatory Science 47 (2) (2013235-241
Anti-Influenza Activity of C60 Fullerene Derivatives
M. Shoji, E. Takahashi, D. Hatakeyama, Y. Iwai, Y. Morita, R. Shirayama, N. Echigo, H. Kido, S. Nakamura & T. Mashino
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Directed Evolution of the Quorum-Sensing Regulator EsaR for Increased Signal Sensitivity
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ACS chemical biology 8 (4) (2013789-795
Identification of LasR ligands through a virtual screening approach
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ChemMedChem 8 (1) (2013157-163
Two 6-(propan-2-yl)-4-methyl-morpholine-2,5-diones as new non-purine xanthine oxidase inhibitors and anti-inflammatory agents
A. Smelcerovic, M. Rangelov, Z. Smelcerovic, A. Veljkovic, E. Cherneva, D. Yancheva, G. M. Nikolic, Z. Petronijevic & G. Kocic
Food and Chemical Toxicology 55 (0) (2013493-497 url
In silico characterization and homology modeling of a cyanobacterial phosphoenolpyruvate carboxykinase enzyme
A. A. Smith & A. Caruso
Structural Biology 2013 (20131-10
Striking stabilization of Rana catesbeiana ribonuclease 3 by guanidine hydrochloride
M. Solé, W. Brandt & U. Arnold
FEBS Letters 587 (6) (2013737-742 url
Membrane Packing Problems: A short Review on computational Membrane Modeling Methods and Tools
B. Sommer
Computational and Structural Biotechnology Journal 5 (2013)
In silico metabolism studies of dietary flavonoids by CYP1A2 and CYP2C9
M. C. Sousa, R. C. Braga, B. A. S. Cintra, V. de Oliveira & C. H. Andrade
Food Research International 50 (1) (2013102-110 url
Molecular basis of HHQ biosynthesis: molecular dynamics simulations, enzyme kinetic and surface plasmon resonance studies
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BMC biophysics 6 (1) (20131-14
Measuring Interference of Drug-Like Molecules with the Respiratory Chain: Toward the Early Identification of Mitochondrial Uncouplers in Lead Finding
U. Stock, H. Matter, K. Diekert, W. Dörner, S. Dröse & T. Licher
Assay and drug development technologies (2013)
Dual Targeting of Adenosine A2A Receptors and Monoamine Oxidase B by 4H-3,1-Benzothiazin-4-ones
A. Stößel, M. Schlenk, S. Hinz, P. Küppers, J. Heer, M. Gütschow & C. E. Müller
Journal of Medicinal Chemistry 56 (11) (20134580-4596 doi
Identification of potent and orally bioavailable nucleotide competing reverse transcriptase inhibitors: In vitro and in vivo optimization of a series of benzofurano[3,2-d]pyrimidin-2-one derived inhibitors
C. F. Sturino, Y. Bousquet, C. A. James, P. DeRoy, M. Duplessis, P. J. Edwards, T. Halmos, J. Minville, L. Morency, S. Morin, B. Thavonekham, M. Tremblay, J. Duan, M. Ribadeneira, M. Garneau, A. Pelletier, S. Tremblay, L. Lamorte, R. Bethell, M. G. Cordingley, D. Rajotte & B. Simoneau
Bioorganic & Medicinal Chemistry Letters 23 (13) (20133967-3975 url
Screening of peptide ligands that bind to the Fc region of IgG using peptide array and its application to affinity purification of antibody
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Biochemical Engineering Journal (0) (2013url
What general conclusions can we draw from kinase profiling data sets?
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Novel BACE1 inhibitors with a non-acidic heterocycle at the P1′ position
K. Suzuki, Y. Hamada, J.-T. Nguyen & Y. Kiso
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Foldameric β‐H18/20P Mixed Helix Stabilized by Head‐to‐Tail Contacts: A Way to Higher‐Order Structures
É. Szolnoki, A. Hetényi, I. M. Mándity, F. Fülöp & T. A. Martinek
European Journal of Organic Chemistry 2013 (17) (20133555-3559
Biosynthetic Conclusions from the Functional Dissection of Oxygenases for Biosynthesis of Actinorhodin and Related Streptomyces Antibiotics
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In-Silico Approaches for Studying the MAP Kinase Signaling Pathways Involved in Resistance Against Alternaria Blight in Brassica
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Prediction of Ligand-Induced Structural Polymorphism of Receptor Interaction Sites Using Machine Learning
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De Novo Fragment Design: A Medicinal Chemistry Approach to Fragment-Based Lead Generation
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Plasmodium Dipeptidyl Aminopeptidases as Malaria Transmission-Blocking Drug Targets
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Design, synthesis and insulin-sensitising effects of novel PTP1B inhibitors
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Bioorganic & Medicinal Chemistry Letters 23 (8) (20132313-2318 url
Identification of a novel angiotensin-I converting enzyme inhibitory peptide from ostrich egg white and studying its interactions with the enzyme
H. Tanzadehpanah, A. Asoodeh, M. R. Saberi & J. Chamani
Innovative Food Science & Emerging Technologies 18 (0) (2013212-219 url
Experimental and Computational Studies on the Inhibition of Acetylcholinesterase by Curcumin and Some of its Derivatives
V. Tello-Franco, M. C. Lozada-Garcia & M. Soriano-Garcia
Current computer-aided drug design 9 (2) (2013289-298
Interaction of Carthamus tinctorius lignan arctigenin with the binding site of tryptophan-degrading enzyme indoleamine 2,3-dioxygenase
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Development of potent dipeptide-type SARS-CoV 3CL protease inhibitors with novel P3 scaffolds: Design, synthesis, biological evaluation, and docking studies
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European Journal of Medicinal Chemistry 68 (0) (2013372-384 url
Design, synthesis, and biological evaluation of novel dipeptide-type SARS-CoV 3CL protease inhibitors: Structure–activity relationship study
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European Journal of Medicinal Chemistry 65 (0) (2013436-447 url
Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations
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Journal of molecular modeling 19 (1) (2013465-475
Properties of two cataract-associated mutations located in the NH2 terminus of connexin 46
J.-J. Tong, B. C. Sohn, A. Lam, D. E. Walters, B. M. Vertel & L. Ebihara
American Journal of Physiology-Cell Physiology 304 (9) (2013C823-C832
A Mechanistic Hypothesis for the Aspirin-Induced Switch in Lipid Mediator Production by Cyclooxygenase-2
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Journal of the American Chemical Society (2013doi
Development of a pharmacophore model for the catecholamine release-inhibitory peptide catestatin: Virtual screening and functional testing identify novel small molecule therapeutics of hypertension
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Bioorganic & Medicinal Chemistry 21 (18) (20135855-5869 url
Arginine insertion and loss of N-linked glycosylation site in HIV-1 envelope V3 region confer CXCR4-tropism
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Scientific reports 3 (2013)
Inhibition of human carboxylesterases hCE1 and hiCE by cholinesterase inhibitors
L. G. Tsurkan, M. J. Hatfield, C. C. Edwards, J. L. Hyatt & P. M. Potter
Chemico-Biological Interactions 203 (1) (2013226-230 url
Development of robust QSAR model using rapid overlay of crystal structures (ROCS) based alignment: a test case of Tubulin inhibitors
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A combined 3D-QSAR and docking studies for the In-silico prediction of HIV-protease inhibitors
Z. Ul-Haq, S. Usmani, H. Shamshad, U. Mahmood & S. A. Halim
Chemistry Central Journal 7 (1) (20131-12
Acetylcholinesterase Inhibitors: Structure Based Design, Synthesis, Pharmacophore Modeling and Virtual Screening
K. R. Valasani, M. O. Chaney, V. W. Day & S. ShiDu Yan
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Structure‐Based Design and Synthesis of Benzothiazole Phosphonate Analogues with Inhibitors of Human ABAD‐Aβ for Treatment of Alzheimer’s Disease
K. R. Valasani, G. Hu, M. O. Chaney & S. S. Yan
Chemical biology & drug design 81 (2) (2013238-249
Artificial extracellular matrix composed of collagen I and highly sulfated hyaluronan interferes with TGFβ1 signaling and prevents TGFβ1-induced myofibroblast differentiation
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Redefining the structure–activity relationships of 2,6-methano-3-benzazocines. Part 9: Synthesis, characterization and molecular modeling of pyridinyl isosteres of N-BPE-8-CAC (1), a high affinity ligand for opioid receptors
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Bioorganic & Medicinal Chemistry Letters 23 (7) (20132128-2133 url
Identification of novel positive allosteric modulators and null modulators at the GABAA receptor α+ β− interface
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British journal of pharmacology 169 (2) (2013371-383
Developmental Toxicity Prediction
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Resveratrol as a Pan-HDAC Inhibitor Alters the Acetylation Status of Jistone Proteins in Human-Derived Hepatoblastoma Cells
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Breaking the Aggregation of the Monoclonal Antibody Bevacizumab (Avastin®) by Dexamethasone Phosphate: Insights from Molecular Modelling and Asymmetrical Flow Field-Flow Fractionation
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Space Constrained Homology Modelling: The Paradigm of the RNA-Dependent RNA Polymerase of Dengue (Type II) Virus
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Computational and mathematical methods in medicine 2013 (2013)
Unraveling microalgal molecular interactions using evolutionary and structural bioinformatics
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Gene 528 (2) (2013109-19 doi
Distinct host cell fates for human malignant melanoma targeted by oncolytic rodent parvoviruses
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In silico identification of novel inhibitors against Plasmodium falciparum dihydroorate dehydrogenase
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Discovery of New Selective Human Aldose Reductase Inhibitors through Virtual Screening Multiple Binding Pocket Conformations
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Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design
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Discovery and Optimization of Potent GPR40 Full Agonists Containing Tricyclic Spirocycles
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Computational modeling of the p7 monomer from HCV and its interaction with small molecule drugs
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Structure Optimization of 2-Benzamidobenzoic Acids as PqsD Inhibitors for Pseudomonas aeruginosa Infections and Elucidation of Binding Mode by SPR, STD NMR and Molecular Docking
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Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods
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A fluoro versus a nitro derivative—a high-performance liquid chromatography study of two basic analytes with different reversed phases and silica phases as basis for the separation of a positron emission tomography radiotracer
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Identification of aggregation breakers for bevacizumab (Avastin®) self-association through similarity searching and interaction studies
Y. Westermaier, M. Veurink, T. Riis-Johannessen, S. Guinchard, R. Gurny & L. Scapozza
European Journal of Pharmaceutics and Biopharmaceutics IN PRESS (0) (2013url
Flooding Enzymes: Quantifying the Contributions of Interstitial Water and Cavity Shape to Ligand Binding Using Extended Linear Response Free Energy Calculations
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High-throughput respirometric assay identifies predictive toxicophore of mitochondrial injury
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A single amino acid determines position specificity of an Arabidopsis thaliana CCoAOMT-like O-methyltransferase
C. R. Wils, W. Brandt, K. Manke & T. Vogt
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Structural requirements for inhibitory effects of bisphenols on the activity of the sarco/endoplasmic reticulum calcium ATPase
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Combination of a modified block PCR and endonuclease IV-based signal amplification system for ultra-sensitive detection of low-abundance point mutations. LID - S1046-2023(13)00243-0 [pii] LID - 10.1016/j.ymeth.2013.06.031 [doi]
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Design, synthesis and evaluation of novel tacrine–coumarin hybrids as multifunctional cholinesterase inhibitors against Alzheimer's disease
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Support Vector Machine (SVM) Models for Predicting Inhibitors of the 3′ Processing Step of HIV‐1 Integrase
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Prediction of bioactivity of HIV-1 integrase ST inhibitors by multilinear regression analysis and support vector machine
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Bioorganic & Medicinal Chemistry Letters 23 (6) (20131648-1655 url
Prediction of the possible inhibitory effect of 6-(methylsulfinyl) hexyl isothiocyanate (6MITC) and its analogs on P-glycoprotein (P-gp) by in silico analysis of their interaction energies
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Utilization of 6-(methylsulfinyl)hexyl isothiocyanate for sensitization of tumor cells to antitumor agents in combination therapies
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Direct electron transfer type disposable sensor strip for glucose sensing employing an engineered FAD glucose dehydrogenase
Y. Yamashita, S. Ferri, M. L. Huynh, H. Shimizu, H. Yamaoka & K. Sode
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Discriminating of ATP competitive Src kinase inhibitors and decoys using self-organizing map and support vector machine
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Classification of Aurora kinase inhibitors by self-organizing map (SOM) and support vector machine (SVM)
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Molecular pathology of Sandhoff disease with p. Arg505Gln in HEXB: application of simulation analysis
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Structural Variations of Human Glucokinase Glu256Lys in MODY2 Condition Using Molecular Dynamics Study
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Biotechnology research international 2013 (2013)
Cloning and characterization of l-lactate dehydrogenase gene of Staphylococcus aureus
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Mechanism of Selective Inhibition of Yohimbine and its Derivatives on Adrenoceptor α2 subtypes
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Identification of small-molecule inhibitors of the human S100B–p53 interaction and evaluation of their activity in human melanoma cells
C. Yoshimura, T. Miyafusa & K. Tsumoto
Bioorganic & Medicinal Chemistry 21 (5) (20131109-1115 url
Discovery of novel cannabinoid receptor ligands by a virtual screening approach: Further development of 2,4,6-trisubstituted 1,3,5-triazines as CB2 agonists
S. Yrjölä, T. Kalliokoski, T. Laitinen, A. Poso, T. Parkkari & T. Nevalainen
European Journal of Pharmaceutical Sciences 48 (1–2) (20139-20 url
Enantiomer and conformer recognition of (+) and (−)-disparlure and their analogs by the pheromone binding proteins of the gypsy moth, Lymantria dispar
Y. Yu & E. Plettner
Bioorganic & Medicinal Chemistry 21 (7) (20131811-1822 url
Structure and Dynamics of the gp120 V3 Loop That Confers Noncompetitive Resistance in R5 HIV-1JR-FL to Maraviroc
Y. Yuan, M. Yokoyama, Y. Maeda, H. Terasawa, S. Harada, H. Sato & K. Yusa
PloS one 8 (6) (2013e65115
Caesanines A–D, New Cassane Diterpenes with Unprecedented N Bridge from Caesalpinia sappan
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Design, synthesis and biological evaluation of novel estrogen-derived steroid metal complexes
X. Zhang, Z. Zuo, J. Tang, K. Wang, C. Wang, W. Chen, C. Li, W. Xu, X. Xiong, K. Yuntai, J. Huang, X. Lan & H.-B. Zhou
Bioorganic & Medicinal Chemistry Letters 23 (13) (20133793-3797 url
Interaction of characteristic structural elements of persimmon tannin with Chinese cobra PLA2
Y. Zhang, L. Zhong, B. Zhou, J.-y. Chen & C.-m. Li
Toxicon 74 (0) (201334-43 url
Molecular modeling of human APOBEC3G to predict the binding modes of the inhibitor compounds IMB26 and IMB35
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Prediction of Sweetness by Multilinear Regression Analysis and Support Vector Machine
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Carcinogenicity Prediction of Noncongeneric Chemicals by a Support Vector Machine
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Prediction of bioactivity of ACAT2 inhibitors by multilinear regression analysis and support vector machine
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Synthesis and activity evaluation of tilorone analogs as potential anticancer agents
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Discovery and structure–activity relationship of 1,3-cyclohexyl amide derivatives as novel mGluR5 negative allosteric modulators
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Design, synthesis and biological evaluation of indeno[1,2-d]thiazole derivatives as potent histone deacetylase inhibitors
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Synthesis, Pharmacophores, and Mechanism Study of Pyridin‐2 (1H)‐one Derivatives as Regulators of Translation Initiation Factor 3A
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In silico Analysis of Iduronate 2 Sulfatase Mutations in Colombian Patients with Hunter Syndrome (MPSII)
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Chapter 2 - Mechanisms of Regulation of p62 in Autophagy and Implications for Health and Diseases
K. Takagi & T. Mizushima
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