MOE Citations

2010

Abadi, A.H.; Abouel-Ella, D.A.; Lehmann, J.; Tinsley, H.N.; Gary, B.D.; Piazza, G.A. & Abdel-Fattah, M.A.
Discovery of colon tumor cell growth inhibitory agents through a combinatorial approach.
Eur J Med Chem 45 (2010) 90–97 doi
Abdel-Aal, W.S.; Hassan, H.Y.; Aboul-Fadl, T. & Youssef, A.F.
Pharmacophoric model building for antitubercular activity of the individual Schiff bases of small combinatorial library.
Eur J Med Chem 45 (2010) 1098–1106 doi
Aboul-ela, F.
Strategies for the design of RNA-binding small molecules.
Future Med Chem 2 (2010) 93–119 doi
Aldrich, L.N.; Dawson, E.S. & Lindsley, C.W.
Evaluation of the biosynthetic proposal for the synthesis of marineosins A and B.
Org Lett 12 (2010) 1048–1051 doi
Aluvila, S.; Sun, J.; Harrison, D.H.T.; Walters, D.E. & Kaplan, R.S.
Inhibitors of the mitochondrial citrate transport protein: validation of the role of substrate binding residues and discovery of the first purely competitive inhibitor.
Mol Pharmacol 77 (2010) 26–34 doi
Amadio, D.; Fezza, F.; Catanzaro, G.; Incani, O.; van Zadelhoff, G.; Agrò, A.F. & Maccarrone, M.
Methylation and acetylation of 15-hydroxyanandamide modulate its interaction with the endocannabinoid system.
Biochemie (2010) doi
Archetti, F.; Giordani, I. & Vanneschi, L.
Genetic programming for QSAR investigation of docking energy.
Applied Soft Computing Journal 10 (2010) 170–182 doi
Armishaw, C.J.; Singh, N.; Medina-Franco, J.L.; Clark, R.J.; Scott, K.C.M.; Houghten, R.A. & Jensen, A.A.
A synthetic combinatorial strategy for developing α-conotoxin analogs as potent α7 nicotinic acetylcholine receptor antagonists.
J Biol Chem 285 (2010) 1809–1821 doi
Audie, J. & Boyd, C.
The synergistic use of computation, chemistry and biology to discover novel peptide-based drugs: the time is right.
Curr Pharm Des 16 (2010) 567–582 doi
Auld, D.S.; Lovell, S.; Thorne, N.; Lea, W.A.; Maloney, D.J.; Shen, M.; Rai, G.; Battaile, K.P.; Thomas, C.J.; Simeonov, A.; Hanzlik, R.P. & Inglese, J.
Molecular basis for the high-affinity binding and stabilization of firefly luciferase by PTC124.
Proc Natl Acad Sci USA (2010) doi
Ballester, P.J.; Westwood, I.; Laurieri, N.; Sim, E. & Richards, W.G.
Prospective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferases.
J R Soc Interface 7 (2010) 335–342 doi
Baqi, Y.; Lee, S.-Y.; Iqbal, J.; Ripphausen, P.; Lehr, A.; Scheiff, A.B.; Zimmermann, H.; Bajorath, J. & Müller, C.E.
Development of potent and selective inhibitors of ecto-5′-nucleotidase based on an anthraquinone scaffold.
J Med Chem (2010) doi
Bartolucci, C.; Haller, L.A.; Jordis, U.; Fels, G. & Lamba, D.
Probing Torpedo californica acetylcholinesterase catalytic gorge with two novel bis-functional galanthamine derivatives.
J Med Chem 53 (2010) 745–751 doi
Batista, J.; Friedrichson, T.; Schlechtingen, G.; Braxmeier, T.; Jennings, G. & Bajorath, J.
Computational screening for membrane-directed inhibitors of mast cell activation.
Eur J Med Chem (2010) doi
Batista, J.; Tan, L. & Bajorath, J.
Atom-centered interacting fragments and similarity search applications.
J Chem Inf Model 50 (2010) 79–86 doi
Bentzien, J.; Hickey, E.R.; Kemper, R.A.; Brewer, M.L.; Dyekjær, J.D.; East, S.P. & Whittaker, M.
An in silico method for predicting Ames activities of primary aromatic amines by calculating the stabilities of nitrenium ions.
J Chem Inf Model 50 (2010) 274–297 doi
Bessonov, K.; Bamm, V.V. & Harauz, G.
Misincorporation of the proline homologue Aze (azetidine-2-carboxylic acid) into recombinant myelin basic protein.
Phytochemistry (2010) doi
Bhutoria, S. & Ghoshal, N.
Deciphering ligand dependent degree of binding site closure and its implication in inhibitor design: a modeling study on human adenosine kinase.
J Mol Graph Model 28 (2010) 557–591 doi
Brahemi, G.; Burger, A.M.; Westwell, A.D. & Brancale, A.
Homology modelling of human E1 ubiquitin activating enzyme.
Lett Drug Des Discov 7 (2010) 57–62 doi
Cai, M.; Li, Z.; Fan, F.; Huang, Q.; Shao, X. & Song, G.
Design and synthesis of novel insecticides based on the serotonergic ligand 1-[(4-aminophenyl)ethyl]-4-[3-(trifluoromethyl)phenyl]piperazine (PAPP).
J Agric Food Chem 58 (2010) 2624–2629 doi
Carolan, C.G.; Dillon, G.P.; Khan, D.; Ryder, S.A.; Gaynor, J.M.; Reidy, S.; Marquez, J.F.; Jones, M.; Holland, V. & Gilmer, J.F.
Isosorbide-2-benzyl carbamate-5-salicylate, a peripheral anionic site binding subnanomolar selective butyrylcholinesterase inhibitor.
J Med Chem 53 (2010) 1190–1199 doi
Chilin, A.; Conconi, M.T.; Marzaro, G.; Guiotto, A.; Urbani, L.; Tonus, F. & Parnigotto, P.
Exploring epidermal growth factor receptor (EGFR) inhibitor features: the role of fused dioxygenated rings on the quinazoline scaffold.
J Med Chem 53 (2010) 1862–1866 doi
Choi, S.; Reixach, N.; Connelly, S.; Johnson, S.M.; Wilson, I.A. & Kelly, J.W.
A substructure combination strategy to create potent and selective transthyretin kinetic stabilizers that prevent amyloidogenesis and cytotoxicity.
J Am Chem Soc 132 (2010) 1359–1370 doi
Choura, M.; Frikha, F.; Kharrat, N.; Aifa, S. & Rebaï, A.
Investigating the function of three non-synonymous SNPs in EGFR gene: structural modelling and association with breast cancer.
Protein J 29 (2010) 50–54 doi
Chu, M.L.-H.; Lang, Z.; Chavas, L.M.G.; Neres, J.; Fedorova, O.S.; Tabernero, L.; Cherry, M.; Williams, D.H.; Douglas, K.T. & Eyers, P.A.
Biophysical and X-ray crystallographic analysis of Mps1 kinase inhibitor complexes.
Biochemistry 49 (2010) 1689–1701 doi
Chung, W.K.; Hou, Y.; Holstein, M.; Freed, A.; Makhatadze, G.I. & Cramer, S.M.
Investigation of protein binding affinity in multimodal chromatographic systems using a homologous protein library.
J Chromatogr A 1217 (2010) 191–198 doi
Clark, A.M.
2D depiction of fragment hierarchies.
J Chem Inf Model 50 (2010) 37–46 doi
Connelly, S.; Choi, S.; Johnson, S.M.; Kelly, J.W. & Wilson, I.A.
Structure-based design of kinetic stabilizers that ameliorate the transthyretin amyloidoses.
Curr Opin Struct Biol 20 (2010) 54–62 doi
Dahlgren, M.K.; Zetterström, C.E.; Gylfe, Å.; Linusson, A. & Elofsson, M.
Statistical molecular design of a focused salicylidene acylhydrazide library and multivariate QSAR of inhibition of type III secretion in the gram-negative bacterium Yersinia.
Bioorg Med Chem (2010) doi
Dal Ben, D.; Antonini, I.; Buccioni, M.; Lambertucci, C.; Marucci, G.; Vittori, S.; Volpini, R. & Cristalli, G.
Molecular modeling studies on the human neuropeptide S receptor and its antagonists.
ChemMedChem 5 (2010) 371–383 doi
Das, S.; Krein, M.P. & Breneman, C.M.
Binding affinity prediction with property-encoded shape distribution signatures.
J Chem Inf Model 50 (2010) 298–308 doi
de Leva, M.; Filla, A.; Criscuolo, C.; Tessa, A.; Pappatà, S.; Quarantelli, M.; Bilo, L.; Peluso, S.; Antenora, A.; Longo, D.; Santorelli, F. & De Michele, G.
Complex phenotype in an Italian family with a novel mutation in SPG3A.
J Neurol (2010) doi
Deeth, R. & Diedrich, C.
Structural and mechanistic insights into the oxy form of tyrosinase from molecular dynamics simulations.
J Biol Inorg Chem 15 (2010) 117–129 doi
Derudas, M.; Brancale, A.; Naesens, L.; Neyts, J.; Balzarini, J. & McGuigan, C.
Application of the phosphoramidate ProTide approach to the antiviral drug ribavirin.
Bioorg Med Chem (2010) doi
Desriani; Ferri, S. & Sode, K.
Amino acid substitution at the substrate-binding subsite alters the specificity of the Phanerochaete chrysosporium cellobiose dehydrogenase.
Biochem Biophys Res Commun 391 (2010) 1246–1250 doi
Dong, X.; Ebalunode, J.O.; Cho, S.J. & Zheng, W.
A novel structure-based multimode QSAR method affords predictive models for phosphodiesterase inhibitors.
J Chem Inf Model 50 (2010) 240–250 doi
Drummond, M.L.; Wilson, A.K. & Cundari, T.R.
Toward greener carbon capture technologies: a pharmacophore-based approach to predict CO2 binding sites in proteins.
Energy Fuels 24 (2010) 1464–1470 doi
Ehrman, T.M.; Barlow, D.J. & Hylands, P.J.
In silico search for multi-target anti-inflammatories in Chinese herbs and formulas.
Bioorg Med Chem (2010) doi
El-Deeb, I.M.; Bayoumi, S.M.; El-Sherbeny, M.A. & Abdel-Aziz, A.A.-M.
Synthesis and antitumor evaluation of novel cyclic arylsulfonylureas: ADME-T and pharmacophore prediction.
Eur J Med Chem (2010) doi
El-Kerdawy, M.M.; El-Bendary, E.R.; Abdel-Aziz, A.A.-M.; El-wasseef, D.R. & El-Aziz, N.I.A.
Synthesis and pharmacological evaluation of novel fused thiophene derivatives as 5-HT2a receptor antagonists: molecular modeling study.
Eur J Med Chem (2010) doi
El-Sherbeny, M.A.; Abdel-Aziz, A.A.-M. & Ahmed, M.A.
Synthesis and antitumor evaluation of novel diarylsulfonylurea derivatives: molecular modeling applications.
Eur J Med Chem 45 (2010) 689–697 doi
Ewing, T. & Feher, M.
Forecasting CYP2D6 and CYP3A4 risk with a global/local fusion model of CYP450 inhibition.
Molecular Informatics 29 (2010) 127–141 doi
Fan, F.; Cheng, J.; Li, Z.; Xu, X. & Qian, X.
Novel dimer based descriptors with solvational computation for QSAR study of oxadiazoylbenzoyl-ureas as novel insect-growth regulators.
J Comput Chem 31 (2010) 586–591 doi
Fattouch, S.; Raboudi-Fattouch, F.; Ponce, J.V.G.; Forment, J.V.; Lukovic, D.; Marzouki, N. & Vidal, D.R.
Concentration dependent effects of commonly used pesticides on activation versus inhibition of the quince (Cydonia oblonga) polyphenol oxidase.
Food Chem Toxicol 48 (2010) 957–963 doi
Franchini, S.; Prandi, A.; Sorbi, C.; Tait, A.; Baraldi, A.; Angeli, P.; Buccioni, M.; Cilia, A.; Poggesi, E.; Fossa, P. & Brasili, L.
Discovery of a new series of 5-HT1A receptor agonists.
Bioorg Med Chem Lett 20 (2010) 2017–2020 doi
Frid, A.A. & Matthews, E.J.
Prediction of drug-related cardiac adverse effects in humans: B: Use of QSAR programs for early detection of drug-induced cardiac toxicities.
Regul Toxicol Pharmacol 56 (2010) 276–289 doi
Friddle, R.W.; Weaver, M.L.; Qiu, S.R.; Wierzbicki, A.; Casey, W.H. & De Yoreo, J.J.
Subnanometer atomic force microscopy of peptide–mineral interactions links clustering and competition to acceleration and catastrophe.
Proc Natl Acad Sci USA 107 (2010) 11–15 doi
Gangjee, A.; Lin, X.; Biondo, L.R. & Queener, S.F.
CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r2-guided region selection (q2-GRS) routine and its initial application.
Bioorg Med Chem 18 (2010) 1684–1701 doi
Gangjee, A.; Zaware, N.; Raghavan, S.; Ihnat, M.; Shenoy, S. & Kisliuk, R.L.
Single agents with designed combination chemotherapy potential: synthesis and evaluation of substituted pyrimido[4,5-b]indoles as receptor tyrosine kinase and thymidylate synthase inhibitors and as antitumor agents.
J Med Chem 53 (2010) 1563–1578 doi
Gao, J. & Li, Z.
Uncover the conserved property underlying sequence-distant and structure-similar proteins.
Biopolymers 93 (2010) 340–347 doi
Gatanaga, H.; Ode, H.; Hachiya, A.; Hayashida, T.; Sato, H. & Oka, S.
Combination of V106I and V179D polymorphic mutations in human immunodeficiency virus type 1 reverse transcriptase confers resistance to efavirenz and nevirapine but not to etravirine.
Antimicrob Agents Chemother (2010) doi
Gatanaga, H.; Ode, H.; Hachiya, A.; Hayashida, T.; Sato, H.; Takiguchi, M. & Oka, S.
Impact of human leukocyte antigen-B*51-restricted cytotoxic T-lymphocyte pressure on mutation patterns of nonnucleoside reverse transcriptase inhibitor resistance.
AIDS 24 (2010) F15–F24 doi
Geissler, T.; Brandt, W.; Porzel, A.; Schlenzig, D.; Kehlen, A.; Wessjohann, L. & Arnold, N.
Acetylcholinesterase inhibitors from the toadstool Cortinarius infractus.
Bioorg Med Chem (2010) doi
Geldenhuys, W.J.; Funk, M.O.; Barnes, K.F. & Carroll, R.T.
Structure-based design of a thiazolidinedione which targets the mitochondrial protein mitoNEET.
Bioorg Med Chem Lett 20 (2010) 819–823 doi
Geldenhuys, W.J. & Nakamura, H.
3D-QSAR and docking studies on transforming growth factor (TGF)-β receptor 1 antagonists.
Bioorg Med Chem Lett 20 (2010) 1918–1923 doi
Geppert, H.; Vogt, M. & Bajorath, J.
Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation.
J Chem Inf Model 50 (2010) 205–216 doi
Gupta, N.; Lee, F.S. & Farinas, E.T.
Laboratory evolution of laccase for substrate specificity.
J Mol Catal B: Enzym 62 (2010) 230–234 doi
Hartl, M.; Mitterstiller, A.-M.; Valovka, T.; Breuker, K.; Hobmayer, B. & Bister, K.
Stem cell-specific activation of an ancestral myc protooncogene with conserved basic functions in the early metazoan Hydra.
Proc Natl Acad Sci USA 107 (2010) 4051–4056 doi
Hoeglund, A.B.; Bostic, H.E.; Howard, A.L.; Wanjala, I.W.; Best, M.D.; Baker, D.L. & Parrill, A.L.
Optimization of a pipemidic acid autotaxin inhibitor.
J Med Chem 53 (2010) 1056–1066 doi
Howarth, D.L.; Hagey, L.R.; Law, S.H.W.; Ai, N.; Krasowski, M.D.; Ekins, S.; Moore, J.T.; Kollitz, E.M.; Hinton, D.E. & Kullman, S.W.
Two farnesoid X receptor alpha isoforms in Japanese medaka (Oryzias latipes) are differentially activated in vitro.
Aquatic Toxicology (2010) doi
Huber, K.; Schemies, J.; Uciechowska, U.; Wagner, J.M.; Rumpf, T.; Lewrick, F.; Süss, R.; Sippl, W.; Jung, M. & Bracher, F.
Novel 3-arylideneindolin-2-ones as inhibitors of NAD+-dependent histone deacetylases (sirtuins).
J Med Chem 53 (2010) 1383–1386 doi
Ilg, T.; Schmalz, S.; Werr, M. & Cramer, J.
Acetylcholinesterases of the cat flea Ctenocephalides felis: identification of two distinct genes and biochemical characterization of recombinant and in vivo enzyme activities.
Insect Biochem Mol Biol 40 (2010) 153–164 doi
Indarte, M.; Liu, Y.; Madura, J.D. & Surratt, C.K.
Receptor-based discovery of a plasmalemmal monoamine transporter inhibitor via high-throughput docking and pharmacophore modeling.
ACS Chem Neurosci (2010) doi
Ito, F.; Usui, K.; Kawahara, D.; Suenaga, A.; Maki, T.; Kidoaki, S.; Suzuki, H.; Taiji, M.; Itoh, M.; Hayashizaki, Y. & Matsuda, T.
Reversible hydrogel formation driven by protein–peptide-specific interaction and chondrocyte entrapment.
Biomaterials 31 (2010) 58–66 doi
Izumikawa, M.; Hashimoto, J.; Hirokawa, T.; Sugimoto, S.; Kato, T.; Takagi, M. & Shin-ya, K.
JBIR-22, an inhibitor for protein–protein interaction of the homodimer of proteasome assembly factor 3.
J Nat Prod (2010) doi
Jäger, N.; Wisniewska, J.M.; Hiss, J.A.; Freier, A.; Losch, F.O.; Walden, P.; Wrede, P. & Schneider, G.
Attractors in sequence space: agent-based exploration of MHC I binding peptides.
Molecular Informatics 29 (2010) 65–74 doi
Kasai, N.; Ikushiro, S.; Hirosue, S.; Arisawa, A.; Ichinose, H.; Uchida, Y.; Wariishi, H.; Ohta, M. & Sakaki, T.
Atypical kinetics of cytochromes P450 catalyzing 3′-hydroxylation of flavone from the white-rot fungus Phanerochaete chrysosporium.
J Biochem 147 (2010) 117–125 doi
Käsnänen, H.; Myllymäki, M.J.; Minkkilä, A.; Kataja, A.O.; Saario, S.M.; Nevalainen, T.; Koskinen, A.M.P. & Poso, A.
3-heterocycle-phenyl N-alkylcarbamates as FAAH inhibitors: design, synthesis and 3D-QSAR studies.
ChemMedChem 5 (2010) 213–231 doi
Katafuchi, A.; Sassa, A.; Niimi, N.; Gruz, P.; Fujimoto, H.; Masutani, C.; Hanaoka, F.; Ohta, T. & Nohmi, T.
Critical amino acids in human DNA polymerases η and κ involved in erroneous incorporation of oxidized nucleotides.
Nucleic Acids Res 38 (2010) 859–867 doi
Kaur, S.; Shivange, A. & Roy, N.
Structural analysis of trypanosomal sirtuin: an insight for selective drug design.
Mol Divers 14 (2010) 169–178 doi
Kaushik, D.; Costache, A.D. & Michniak-Kohn, B.
Percutaneous penetration modifiers and formulation effects.
Int J Pharm 386 (2010) 42–51 doi
Kenski, D.M.; Cooper, A.J.; Li, J.J.; Willingham, A.T.; Haringsma, H.J.; Young, T.A.; Kuklin, N.A.; Jones, J.J.; Cancilla, M.T.; McMasters, D.R.; Mathur, M.; Sachs, A.B. & Flanagan, W.M.
Analysis of acyclic nucleoside modifications in siRNAs finds sensitivity at position 1 that is restored by 5ʹ-terminal phosphorylation both in vitro and in vivo.
Nucleic Acids Res 38 (2010) 660–671 doi
Kramer, C.; Beck, B. & Clark, T.
Insolubility classification with accurate prediction probabilities using a metaclassifier.
J Chem Inf Model (2010) doi
Kramer, C.; Beck, B. & Clark, T.
A surface-integral model for log POW.
J Chem Inf Model (2010) doi
Kuck, D.; Singh, N.; Lyko, F. & Medina-Franco, J.L.
Novel and selective DNA methyltransferase inhibitors: docking-based virtual screening and experimental evaluation.
Bioorg Med Chem 18 (2010) 822–829 doi
Kuhn, B.; Mohr, P. & Stahl, M.
Intramolecular hydrogen bonding in medicinal chemistry.
J Med Chem (2010) doi
Kumar, A.; Imran Siddiqi, M. & Miertus, S.
New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening.
J Mol Model 16 (2010) 693–712 doi
Larroque-Lombard, A.-L.; Todorova, M.; Golabi, N.; Williams, C. & Jean-Claude, B.J.
Synthesis and uptake of fluorescence-labeled combi-molecules by P-glycoprotein-proficient and -deficient uterine sarcoma cells MES-SA and MES-SA/DX5.
J Med Chem (2010) doi
Leach, A.R.; Gillet, V.J.; Lewis, R.A. & Taylor, R.
Three-dimensional pharmacophore methods in drug discovery.
J Med Chem 53 (2010) 539–558 doi
Lebois, E.P.; Bridges, T.M.; Lewis, L.M.; Dawson, E.S.; Kane, A.S.; Xiang, Z.; Jadhav, S.B.; Yin, H.; Kennedy, J.P.; Meiler, J.; Niswender, C.M.; Jones, C.K.; Conn, P.J.; Weaver, C.D. & Lindsley, C.W.
Discovery and characterization of novel subtype-selective allosteric agonists for the investigation of M1 receptor function in the central nervous system.
ACS Chem Neurosci 1 (2010) 104–121 doi
Lemoine, R.C.; Petersen, A.C.; Setti, L.; Baldinger, T.; Wanner, J.; Jekle, A.; Heilek, G.; deRosier, A.; Ji, C. & Rotstein, D.M.
Evaluation of a 3-amino-8-azabicyclo[3.2.1]octane replacement in the CCR5 antagonist maraviroc.
Bioorg Med Chem Lett 20 (2010) 1674–1676 doi
Lemoine, R.C.; Petersen, A.C.; Setti, L.; Chen, L.; Wanner, J.; Jekle, A.; Heilek, G.; deRosier, A.; Ji, C. & Rotstein, D.M.
Evaluation of a 4-aminopiperidine replacement in several series of CCR5 antagonists.
Bioorg Med Chem Lett 20 (2010) 830–1833 doi
Lesuisse, D.; Tiraboschi, G.; Krick, A.; Dutruc-Rosset, G.; Babin, D.; Halley, F.; Châtreau, F.; Lachaud, S.; Chevalier, A.; Quarteronet, D.; Burgevin, M.-C.; Amara, C.; Bertrand, P. & Rooney, T.
Design of potent and selective GSK3ß inhibitors with acceptable safety profile and pharmacokinetics.
Bioorg Med Chem Lett (2010) doi
Leuner, K.; Heiser, J.H.; Derksen, S.; Mladenov, M.I.; Fehske, C.J.; Schubert, R.; Gollasch, M.; Schneider, G.; Harteneck, C.; Chatterjee, S.S. & Müller, W.E.
Simple 2,4-diacylphloroglucinols as classic transient receptor potential-6 activators—identification of a novel pharmacophore.
Mol Pharmacol 77 (2010) 368–377 doi
Lim, H.D.; de Graaf, C.; Jiang, W.; Sadek, P.; McGovern, P.M.; Istyastono, E.P.; Bakker, R.A.; de Esch, I.J.P.; Thurmond, R.L. & Leurs, R.
Molecular determinants of ligand binding to H4R species variants.
Mol Pharmacol (2010) doi
Liou, G.-Y.; Zhang, H.; Miller, E.; Seibold, S.A.; Chen, W. & Gallo, K.A.
Induced, selective proteolysis of MLK3 negatively regulates MLK3-JNK signaling.
Biochemical J (2010) doi
Lisurek, M.; Rupp, B.; Wichard, J.; Neuenschwander, M.; von Kries, J.; Frank, R.; Rademann, J. & Kühne, R.
Design of chemical libraries with potentially bioactive molecules applying a maximum common substructure concept.
Mol Divers (2010) doi
Lolli, M.L.; Rolando, B.; Tosco, P.; Chaurasia, S.; Di Stilo, A.; Lazzarato, L.; Gorassini, E.; Ferracini, R.; Oliaro-Bosso, S.; Fruttero, R. & Gasco, A.
Synthesis and preliminary pharmacological characterization of a new class of nitrogen containing bisphosphonates (N-BPs).
Bioorg Med Chem (2010) doi
Lounkine, E.; Wawer, M.; Wassermann, A.M. & Bajorath, J.
SARANEA: a freely available program to mine structure−activity and structure−selectivity relationship information in compound data sets.
J Chem Inf Model 50 (2010) 68–78 doi
Luo, Y.; Egwolf, B.; Walters, D.E. & Roux, B.
Ion selectivity of α-hemolysin with a β-cyclodextrin adapter. I. Single ion potential of mean force and diffusion coefficient.
J Phys Chem B 114 (2010) 952–958 doi
Machonkin, T.; Holland, P.; Smith, K.; Liberman, J.; Dinescu, A.; Cundari, T. & Rocks, S.
Determination of the active site of Sphingobium chlorophenolicum 2,6-dichlorohydroquinone dioxygenase (PcpA).
J Biol Inorg Chem 15 (2010) 291–301 doi
Malo, M.; Brive, L.; Luthman, K. & Svensson, P.
Selective pharmacophore models of dopamine D1 and D2 full agonists based on extended pharmacophore features.
ChemMedChem 5 (2010) 232–246 doi
Manavalan, B.; Murugapiran, S.K.; Lee, G. & Choi, S.
Molecular modeling of the reductase domain to elucidate the reaction mechanism of reduction of peptidyl thioester into its corresponding alcohol in non-ribosomal peptide synthetases.
BMC Struct Biol 10 (2010) 1 doi
Mattei, P.; Boehringer, M.; Giorgio, P.; Fischer, H.; Hennig, M.; Huwyler, J.; Koçer, B.; Kuhn, B.; Loeffler, B.M.; MacDonald, A.; Narquizian, R.; Rauber, E.; Sebokova, E. & Sprecher, U.
Discovery of carmegliptin: a potent and long-acting dipeptidyl peptidase IV inhibitor for the treatment of type 2 diabetes.
Bioorg Med Chem Lett 20 (2010) 1109–1113 doi
Mazur, P.; Magdziarz, T.; Bak, A.; Chilmonczyk, Z.; Kasprzycka-Guttman, T.; Misiewicz-Krzemińska, I.; Skupińska, K. & Polanski, J.
Does molecular docking reveal alternative chemopreventive mechanism of activation of oxidoreductase by sulforaphane isothiocyanates?
J Mol Model (2010) doi
Mehellou, Y.; Valente, R.; Mottram, H.; Walsby, E.; Mills, K.I.; Balzarini, J. & McGuigan, C.
Phosphoramidates of 2'-β-D-arabinouridine (AraU) as phosphate prodrugs; design, synthesis, in vitro activity and metabolism.
Bioorg Med Chem (2010) doi
Meis, S.; Hamacher, A.; Hongwiset, D.; Marzian, C.; Wiese, M.; Eckstein, N.; Royer, H.-D.; Communi, D.; Boeynaems, J.-M.; Hausmann, R.; Schmalzing, G. & Kassack, M.U.
NF546 [4,4′-(carbonylbis(imino-3,1-phenylene-carbonylimino-3,1(4-methyl-phenylene)-carbonylimino))-bis(1,3-xylene-α,α′-diphosphonic acid) tetrasodium salt] is a non-nucleotide P2Y11 agonist and stimulates release of IL-8 from human monocyte-derived dendritic cells.
J Pharmacol Exp Ther 332 (2010) 238–247 doi
Michielan, L.; Pireddu, L.; Floris, M. & Moro, S.
Support vector machine (SVM) as alternative tool to assign acute aquatic toxicity warning labels to chemicals.
Molecular Informatics 29 (2010) 51–64 doi
Nathwani, S.-M.; Butler, S.; Fayne, D.; McGovern, N.; Sarkadi, B.; Meegan, M.; Lloyd, D.; Campiani, G.; Lawler, M.; Williams, D. & Zisterer, D.
Novel microtubule-targeting agents, pyrrolo-1,5-benzoxazepines, induce apoptosis in multi-drug-resistant cancer cells.
Cancer Chemother Pharmacol (2010) doi
Nourry, A.; Zambon, A.; Davies, L.; Niculescu-Duvaz, I.; Dijkstra, H.P.; Ménard, D.; Gaulon, C.; Niculescu-Duvaz, D.; Suijkerbuijk, B.M.J.M.; Friedlos, F.; Manne, H.A.; Kirk, R.; Whittaker, S.; Marais, R. & Springer, C.J.
BRAF inhibitors based on an imidazo[4,5]pyridin-2-one scaffold and a meta substituted middle ring.
J Med Chem (2010) doi
Okamoto, M.; Takayama, K.; Shimizu, T.; Muroya, A. & Furuya, T.
Structure-activity relationship of novel DAPK inhibitors identified by structure-based virtual screening.
Bioorg Med Chem (2010) doi
Pagano, M.A.; Marin, O.; Cozza, G.; Sarno, S.; Meggio, F.; Treharne, K.J.; Mehta, A. & Pinna, L.A.
CFTR fragments with the F508 deletion exert a dual allosteric control over the master kinase CK2.
Biochemical J 426 (2010) 19–29 doi
Pastorin, G.; Paoletta, S.; Corradino, M.; Cateni, F.; Cacciari, B.; Klotz, K.-N.; Gao, Z.-G.; Jacobson, K.A.; Spalluto, G. & Moro, S.
Synthesis and pharmacological characterization of a new series of 5,7-disubstituted-[1,2,4]triazolo 1,5-a[1,3,5]triazine derivatives as adenosine receptor antagonists: a preliminary inspection of ligand-receptor recognition process.
Bioorg Med Chem (2010) doi
Podvinec, M.; Lim, S.P.; Schmidt, T.; Scarsi, M.; Wen, D.; Sonntag, L.-S.; Sanschagrin, P.; Shenkin, P.S. & Schwede, T.
Novel inhibitors of dengue virus methyltransferase: discovery by in vitro-driven virtual screening on a desktop computer grid.
J Med Chem 53 (2010) 1483–1495 doi
Pretto, D.I.; Tsutakawa, S.; Brosey, C.A.; Castillo, A.; Chagot, M.-E.; Smith, J.A.; Tainer, J.A. & Chazin, W.J.
Structural dynamics and ssDNA binding activity of the three N-terminal domains of the large subunit of Replication Protein A from small angle X-ray scattering.
Biochemistry (2010) doi
Rai, B.K.; Tawa, G.J.; Katz, A.H. & Humblet, C.
Modeling G protein-coupled receptors for structure-based drug discovery using low-frequency normal modes for refinement of homology models: application to H3 antagonists.
Proteins 78 (2010) 457–473 doi
Rännar, S. & Andersson, P.L.
A novel approach using hierarchical clustering to select industrial chemicals for environmental impact assessment.
J Chem Inf Model 50 (2010) 30–36 doi
Rayan, A.; Marcus, D. & Goldblum, A.
Predicting oral druglikeness by iterative stochastic elimination.
J Chem Inf Model (2010) doi
Reiff, E.A.; Nair, S.K.; Henri, J.T.; Greiner, J.F.; Reddy, B.S.; Chakrasali, R.; David, S.A.; Chiu, T.-L.; Amin, E.A.; Himes, R.H.; Vander Velde, D.G. & Georg, G.I.
Total synthesis and evaluation of C26-hydroxyepothilone D derivatives for photoaffinity labeling of β-tubulin.
J Org Chem 75 (2010) 86–94 doi
Rodgers, A.D.; Zhu, H.; Fourches, D.; Rusyn, I. & Tropsha, A.
Modeling liver-related adverse effects of drugs using k nearest neighbor quantitative structure−activity relationship method.
Chem Res Toxicol (2010) doi
Rodríguez-Mata, M.; García-Urdiales, E.; Gotor-Fernández, V. & Gotor, V.
Stereoselective chemoenzymatic preparation of beta-amino esters: molecular modelling considerations in lipase-mediated processes and application to the synthesis of (S)-dapoxetine.
Adv Synth Catal 352 (2010) 395–406 doi
Roumen, L.; Peeters, J.W.; Emmen, J.M.A.; Beugels, I.P.E.; Custers, E.M.G.; de Gooyer, M.; Plate, R.; Pieterse, K.; Hilbers, P.A.J.; Smits, J.F.M.; Vekemans, J.A.J.; Leysen, D.; Ottenheijm, H.C.J.; Janssen, H.M. & Hermans, J.J.R.
Synthesis, biological evaluation, and molecular modeling of 1-benzyl-1H-imidazoles as selective inhibitors of aldosterone synthase (CYP11B2).
J Med Chem 53 (2010) 1712–1725 doi
Rörsch, F.; Wobst, I.; Zettl, H.; Schubert-Zsilavecz, M.; Grösch, S.; Geisslinger, G.; Schneider, G. & Proschak, E.
Nonacidic inhibitors of human microsomal prostaglandin synthase 1 (mPGES 1) identified by a multistep virtual screening protocol.
J Med Chem 53 (2010) 911–915 doi
Rupp, M.; Schroeter, T.; Steri, R.; Zettl, H.; Proschak, E.; Hansen, K.; Rau, O.; Schwarz, O.; Müller-Kuhrt, L.; Schubert-Zsilavecz, M.; Müller, K.-R. & Schneider, G.
From machine learning to natural product derivatives that selectively activate transcription factor PPARγ.
ChemMedChem 5 (2010) 191–194 doi
Sato, T.; Honma, T. & Yokoyama, S.
Combining machine learning and pharmacophore-based interaction fingerprint for in silico screening.
J Chem Inf Model 50 (2010) 170–185 doi
Selent, J.; Bauer-Mehren, A.; Lopez, L.; Loza, M.I.; Sanz, F. & Pastor, M.
A novel multilevel statistical method for the study of the relationships between multireceptorial binding affinity profiles and in vivo endpoints.
Mol Pharmacol 77 (2010) 149–158 doi
Sharma, B.; Pilania, P.; Sarbhai, K.; Singh, P. & Prabhakar, Y.
Chemometric descriptors in modeling the carbonic anhydrase inhibition activity of sulfonamide and sulfamate derivatives.
Mol Divers (2010) doi
Shi, L.; Wheeler, J.C.; Sweet, R.W.; Lu, J.; Luo, J.; Tornetta, M.; Whitaker, B.; Reddy, R.; Brittingham, R.; Borozdina, L.; Chen, Q.; Amegadzie, B.; Knight, D.M.; Almagro, J.C. & Tsui, P.
De novo selection of high affinity antibodies from synthetic Fab libraries displayed on phage as pIX fusion proteins.
J Mol Biol 397 (2010) 385–396 doi
Smits, R.A.; Adami, M.; Istyastono, E.P.; Zuiderveld, O.P.; van Dam, C.M.E.; de Kanter, F.J.J.; Jongejan, A.; Coruzzi, G.; Leurs, R. & de Esch, I.J.P.
Synthesis and QSAR of quinazoline sulfonamides as highly potent human histamine H4 receptor inverse agonists.
J Med Chem (2010) doi
Sridhar, J.; Jin, P.; Liu, J.; Foroozesh, M. & Stevens, C.L.K.
In silico studies of polyaromatic hydrocarbon inhibitors of cytochrome P450 enzymes 1A1, 1A2, 2A6, and 2B1.
Chem Res Toxicol (2010) doi
Stjernschantz, E.; Reinen, J.; Meinl, W.; George, B.J.; Glatt, H.; Vermeulen, N.P. & Oostenbrink, C.
Comparison of murine and human estrogen sulfotransferase inhibition in vitro and in silico—implications for differences in activity, subunit dimerization and substrate inhibition.
Mol Cell Endocrinol 317 (2010) 127–140 doi
Stumpfe, D.; Sisay, M.T.; Frizler, M.; Vogt, I.; Gütschow, M. & Bajorath, J.
Inhibitors of cathepsins K and S identified using the dynaMAD virtual screening algorithm.
ChemMedChem 5 (2010) 61–64 doi
Sucic, S.; Dallinger, S.; Zdrazil, B.; Weissensteiner, R.; Jørgensen, T.N.; Holy, M.; Kudlacek, O.; Seidel, S.; Cha, J.H.; Gether, U.; Newman, A.H.; Ecker, G.F.; Freissmuth, M. & Sitte, H.H.
The amino terminus of monoamine transporters is a lever required for the action of amphetamines.
J Biol Chem (2010) doi
Sun, R.; Zheng, H.; Fang, Z. & Yao, W.
Rational design of aminoacyl-tRNA synthetase specific for p-acetyl-L-phenylalanine.
Biochem Biophys Res Commun 391 (2010) 709–715 doi
Takahashi, J.; Hijikuro, I.; Kihara, T.; Murugesh, M.G.; Fuse, S.; Kunimoto, R.; Tsumura, Y.; Akaike, A.; Niidome, T.; Okuno, Y.; Takahashi, T. & Sugimoto, H.
Design, synthesis, evaluation and QSAR analysis of N1-substituted norcymserine derivatives as selective butyrylcholinesterase inhibitors.
Bioorg Med Chem Lett 20 (2010) 1718–1720 doi
Takayama, T.; Umemiya, H.; Amada, H.; Yabuuchi, T.; Koami, T.; Shiozawa, F.; Oka, Y.; Takaoka, A.; Yamaguchi, A.; Endo, M. & Sato, M.
Ring-fused pyrazole derivatives as potent inhibitors of lymphocyte-specific kinase (Lck): structure, synthesis, and SAR.
Bioorg Med Chem Lett 20 (2010) 112–116 doi
Takayama, T.; Umemiya, H.; Amada, H.; Yabuuchi, T.; Shiozawa, F.; Katakai, H.; Takaoka, A.; Yamaguchi, A.; Endo, M. & Sato, M.
Pyrrole derivatives as potent inhibitors of lymphocyte-specific kinase: structure, synthesis, and SAR.
Bioorg Med Chem Lett 20 (2010) 108–111 doi
Thai, K.-M.; Windisch, A.; Stork, D.; Weinzinger, A.; Schiesaro, A.; Guy, R.H.; Timin, E.N.; Hering, S. & Ecker, G.F.
The hERG potassium channel and drug trapping: insight from docking studies with propafenone derivatives.
ChemMedChem 5 (2010) 436–442 doi
Torres-Piedra, M.; Ortiz-Andrade, R.; Villalobos-Molina, R.; Singh, N.; Medina-Franco, J.L.; Webster, S.P.; Binnie, M.; Navarrete-Vázquez, G. & Estrada-Soto, S.
A comparative study of flavonoid analogues on streptozotocin-nicotinamide induced diabetic rats: quercetin as a potential antidiabetic agent acting via 11[β]-hydroxysteroid dehydrogenase type 1 inhibition.
Eur J Med Chem (2010) doi
Tresadern, G.; Cid, J.M.; Macdonald, G.J.; Vega, J.A.; de Lucas, A.I.; Garcia, A.; Matesanz, E.; Linares, M.L.; Oehlrich, D.; Lavreysen, H.; Biesmans, I. & Trabanco, A.A.
Scaffold hopping from pyridones to imidazo[1,2-a]pyridines. New positive allosteric modulators of metabotropic glutamate 2 receptor.
Bioorg Med Chem Lett 20 (2010) 175–179 doi
Ulrichts, P.; Bovijn, C.; Lievens, S.; Beyaert, R.; Tavernier, J. & Peelman, F.
Caspase-1 targets the TLR adaptor Mal at a crucial TIR-domain interaction site.
J Cell Sci 123 (2010) 256–265 doi
Ünsal-Tan, O.; Özden, K.; Rauk, A. & Balkan, A.
Synthesis and cyclooxygenase inhibitory activities of some N-acylhydrazone derivatives of isoxazolo[4,5-d]pyridazin-4(5H)-ones.
Eur J Med Chem (2010) doi
Vilar, S.; Karpiak, J. & Costanzi, S.
Ligand and structure-based models for the prediction of ligand-receptor affinities and virtual screenings: development and application to the β2-adrenergic receptor
J Comput Chem 31 (2010) 707–720 doi
Vischer, H.F.; Hulshof, J.W.; Hulscher, S.; Fratantoni, S.A.; Verheij, M.H.P.; Victorina, J.; Smit, M.J.; de Esch, I.J.P. & Leurs, R.
Identification of novel allosteric nonpeptidergic inhibitors of the human cytomegalovirus-encoded chemokine receptor US28.
Bioorg Med Chem 18 (2010) 675–688 doi
Wang, S.; Beck, R.; Blench, T.; Burd, A.; Buxton, S.; Malic, M.; Ayele, T.; Shaikh, S.; Chahwala, S.; Chander, C.; Holland, R.; Merette, S.; Zhao, L.; Blackney, M. & Watts, A.
Studies of benzothiophene template as potent factor IXa (FIXa) inhibitors in thrombosis.
J Med Chem 53 (2010) 1465–1472 doi
Weidlich, I.E.; Dexheimer, T.; Marchand, C.; Antony, S.; Pommier, Y. & Nicklaus, M.C.
Inhibitors of human tyrosyl-DNA phospodiesterase (hTdp1) developed by virtual screening using ligand-based pharmacophores.
Bioorg Med Chem 18 (2010) 182–189 doi
Westrich, L.; Gil-Mast, S.; Kortagere, S. & Kuzhikandathil, E.
Development of tolerance in D3 dopamine receptor signaling is accompanied by distinct changes in receptor conformation.
Biochemical Pharmacol 79 (2010) 897–907 doi
Wood, R.L.; Young-Dixon, B.J.; Roy, A.; Gay, B.C.; Johnson, R.L. & Amin, E.A.
Evaluation of density functionals, SCC-DFTB, neglect of diatomic differential overlap (NDDO) models and molecular mechanics methods for prolyl-leucyl-glycinamide (PLG) and structural analogues.
J Mol Struct 944 (2010) 76–82 doi
Yamamoto, D.; Takai, S.; Hirahara, I. & Kusano, E.
Captopril directly inhibits matrix metalloproteinase-2 activity in continuous ambulatory peritoneal dialysis therapy.
Clinica Chimica Acta (2010) doi
Yaqub, T.; Tikhonova, I.G.; Lättig, J.; Magnan, R.; Laval, M.; Escrieut, C.; Boulègue, C.; Hewage, C. & Fourmy, D.
Identification of determinants of glucose-dependent insulinotropic polypeptide receptor that interact with N-terminal biologically active region of the natural ligand.
Mol Pharmacol (2010) doi
Yokoyama, M.; Mori, H. & Sato, H.
Allosteric regulation of HIV-1 reverse transcriptase by ATP for nucleotide selection.
PLoS ONE 5 (2010) e8867 doi
Yu, J.-y. & Rosania, G.R.
Cell-based multiscale computational modeling of small molecule absorption and retention in the lungs.
Pharm Res 27 (2010) 457–467 doi
Zacharie, B.; Abbott, S.D.; Bienvenu, J.-F.; Cameron, A.D.; Cloutier, J.; Duceppe, J.-S.; Ezzitouni, A.; Fortin, D.; Houde, K.; Lauzon, C.; Moreau, N.; Perron, V.; Wilb, N.; Asselin, M.; Doucet, A.; Fafard, M.-E.; Gaudreau, D.; Grouix, B.; Sarra-Bournet, F.; St-Amant, N.; Gagnon, L. & Penney, C.L.
2,4,6-Trisubstituted triazines as protein A mimetics for the treatment of autoimmune diseases.
J Med Chem 53 (2010) 1138–1145 doi
Zeng, X.; Yin, B.; Hu, Z.; Liao, C.; Liu, J.; Li, S.; Li, Z.; Nicklaus, M.C.; Zhou, G. & Jiang, S.
Total synthesis and biological evaluation of largazole and derivatives with promising selectivity for cancers cells.
Org Lett (2010) doi
Zhang, P.; Zheng, Y.; Shi, J.; Zhang, Y.; Liu, S.; Liu, Y. & Zheng, D.
Targeting a novel N-terminal epitope of death receptor 5 triggers tumor cell death.
J Biol Chem (2010) doi
Zhou, Z.; Wang, Y. & Bryant, S.H.
QSAR models for predicting cathepsin B inhibition by small molecules: continuous and binary QSAR models to classify cathepsin B inhibition activities of small molecules.
J Mol Graph Model (2010) doi
Zhu, H.-J.; Appel, D.I.; Peterson, Y.K.; Wang, Z. & Markowitz, J.S.
Identification of selected therapeutic agents as inhibitors of carboxylesterase 1: potential sources of metabolic drug interactions.
Toxicology (2010) doi
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