2013
| Chapter 8 - Sightseeing Chemicobiological Space In Ligand Efficiency Indices for Drug Discovery; Academic Press (2013) 109-149 url |
| Discovery of highly potent and selective D4 ligands by interactive SAR study Bioorganic & Medicinal Chemistry Letters 23 (18) (2013) 5077-5081 url |
| Design, synthesis and biological evaluation of novel triaryl (Z)-olefins as tamoxifen analogues Bioorganic & Medicinal Chemistry Letters 23 (17) (2013) 4960 url |
| Design, synthesis and biological evaluation of novel triaryl (Z)-olefins as tamoxifen analogues Bioorganic & Medicinal Chemistry Letters IN PRESS (0) (2013) url |
| Identification of novel farnesoid X receptor modulators using a combined ligand-and structure-based virtual screening Med. Chem. Commun. 4 (6) (2013) 920-924 |
| 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 Clinica Chimica Acta 415 (0) (2013) 181-190 url |
| Peeping into Human Renal Calcium Oxalate Stone Matrix: Characterization of Novel Proteins Involved in the Intricate Mechanism of Urolithiasis PloS one 8 (7) (2013) e69916 |
| A leukotriene C4 synthase inhibitor with the backbone of 5-(5-methylene-4-oxo-4, 5-dihydrothiazol-2-ylamino) isophthalic acid Journal of biochemistry 153 (5) (2013) 421-429 |
| Predicting Potent Compounds via Model-Based Global Optimization Journal of chemical information and modeling 53 (3) (2013) 553-559 |
| Inhibition of tumor-associated human carbonic anhydrase isozymes IX and XII by a new class of substituted-phenylacetamido aromatic sulfonamides Bioorganic & Medicinal Chemistry 21 (17) (2013) 5228-5232 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 Journal of Molecular Structure 1035 (0) (2013) 83-93 doi |
| Synthesis and Anticancer Activity Of Some Novel Trifluoromethylquinolines Carrying A Biologically Active Benzenesulfonamide Moiety European Journal of Medicinal Chemistry (0) (2013) url |
| RosettaEPR: Rotamer Library for Spin Label Structure and Dynamics PloS one 8 (9) (2013) e72851 |
| Milk whey protein modification by coffee specific phenolics–Effect on structural and functional properties 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 Bioorganic & Medicinal Chemistry 21 (18) (2013) 5707-5724 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 Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 114 (0) (2013) 695-707 url |
| Nonclassical antifolates, part 3: Synthesis, biological evaluation and molecular modeling study of some new 2-heteroarylthio-quinazolin-4-ones European Journal of Medicinal Chemistry 63 (0) (2013) 33-45 url |
| Synthesis, Biological Activity and Molecular Modeling Studies on 1H-Benzimidazole Derivatives as Acetylcholinesterase Inhibitors Bioorganic & Medicinal Chemistry IN PRESS (0) (2013) url |
| Synthesis, Biological Activity and Molecular Modeling Studies on 1< i> H-Benzimidazole Derivatives as Acetylcholinesterase Inhibitors Bioorganic & medicinal chemistry (2013) |
| Design, synthesis and biological evaluation of 2-mercapto-3-phenethylquinazoline bearing anilide fragments as potential antitumor agents: Molecular docking study Bioorganic & Medicinal Chemistry Letters 23 (13) (2013) 3935-3941 url |
| Molecular design, synthesis and biological evaluation of cyclic imides bearing benzenesulfonamide fragment as potential COX-2 inhibitors. Part 2 Bioorganic & Medicinal Chemistry Letters 23 (9) (2013) 2601-2605 url |
| Selective photocrosslinking of functional ligands to antibodies via the conserved nucleotide binding site Biomaterials 34 (22) (2013) 5700-5710 url |
| SYNTHESIS, CYTOTOXIC EVALUATION AND MOLECULAR DOCKING STUDY OF NOVEL QUINAZOLINE DERIVATIVES AS PARP-1 INHIBITORS Bioorganic & Medicinal Chemistry 21 (8) (2013) 2370-2378 |
| Structure based design of protein linkers for zinc finger nuclease FEBS Letters 587 (19) (2013) 3231-3235 url |
| Structure based design of protein linkers for zinc finger nuclease (1873-3468 (Electronic)) (2013) |
| The grasshopper: A novel model for assessing vertebrate brain uptake Journal of Pharmacology and Experimental Therapeutics (2013) |
| Effect of Sequence and Stereochemistry Reversal on p53 Peptide Mimicry PloS one 8 (7) (2013) e68723 |
| Coupling Fast Water Exchange to Slow Molecular Tumbling in Gd3+ Chelates: Why Faster Is Not Always Better Inorganic Chemistry (2013) doi |
| 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 Bioorganic & Medicinal Chemistry 21 (1) (2013) 223-234 url |
| Heme binding site in apomyoglobin may be effectively targeted with small molecules to control aggregation The International Journal of Biochemistry & Cell Biology 45 (2) (2013) 299-307 url |
| Potencies of Red Seabream AHR1- and AHR2-Mediated Transactivation by Dioxins: Implication of Both AHRs in Dioxin Toxicity Environmental Science & Technology 47 (6) (2013) 2877-2885 doi |
| Searching for Closely Related Ligands with Different Mechanism-of-Action Using Machine Learning and Mapping Algorithms 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 Biochemical Pharmacology 86 (6) (2013) 824-835 url |
| Differential regulation of CYP3A4 promoter activity by a new class of natural product derivatives binding to pregnane X receptor (1873-2968 (Electronic)) (2013) |
| Cloning, expression and characterization of an insect geranylgeranyl diphosphate synthase from Choristoneura fumiferana Insect Biochemistry and Molecular Biology 43 (10) (2013) 947-958 url |
| Computer-aided identification, design and synthesis of a novel series of compounds with selective antiviral activity against chikungunya virus Antiviral Research 98 (1) (2013) 12-18 url |
| Molecular analysis of the site for 2‐arachidonylglycerol (2‐AG) on the β2 subunit of GABAA receptors Journal of neurochemistry (2013) |
| Synthesis of imine-pyrazolopyrimidinones and their mechanistic interventions on anticancer activity Bioorganic & Medicinal Chemistry 21 (18) (2013) 5782-5793 url |
| Screening Approaches Towards Trypanothione Reductase Trypanosomatid Diseases: Molecular Routes to Drug Discovery (2013) 383-404 |
| Antimitotic herbicides bind to an unidentifed site on malarial parasite tubulin and block development of liver-stage Plasmodium parasites (2013) |
| Structure-guided design, synthesis and in vitro evaluation of a series of pyrazole-based fatty acid binding protein (FABP) 3 ligands Bioorganic & Medicinal Chemistry Letters 23 (6) (2013) 1662-1666 url |
| Kaempferol, a new nutrition-derived pan-inhibitor of human histone deacetylases The Journal of Nutritional Biochemistry 24 (6) (2013) 977-985 url |
| Expression of freeze-responsive proteins, Fr10 and Li16, from freeze-tolerant frogs enhances freezing survival of BmN insect cells The FASEB Journal (2013) |
| Potent Histone Deacetylase Inhibitors Derived from 4-(Aminomethyl)-N-hydroxybenzamide with High Selectivity for the HDAC6 Isoform Journal of Medicinal Chemistry (2013) doi |
| Chapter Nine - Fluorescent Macromolecular Sensors of Enzymatic Activity for In Vivo Imaging Volume 113In Progress in Molecular Biology and Translational Science; Academic Press (2013) 349-387 url |
| 6-Cyclohexylmethoxy-5-(cyano-NNO-azoxy)pyrimidine-4-amine: A new scaffold endowed with potent CDK2 inhibitory activity European Journal of Medicinal Chemistry 68 (0) (2013) 333-338 url |
| Protein disulfide isomerase and glutathione are alternative substrates in the one Cys catalytic cycle of glutathione peroxidase 7 Biochimica et Biophysica Acta (BBA) - General Subjects 1830 (6) (2013) 3846-3857 url |
| Identification of PDZ ligands by docking-based virtual screening for the development of novel analgesic agents Bioorganic & Medicinal Chemistry Letters 23 (9) (2013) 2624-2627 url |
| Highly Predictive Ligand‐based Pharmacophore and Homology Models of ABHD6 Chemical biology & drug design 81 (3) (2013) 382-388 |
| Novel small molecule protein arginine deiminase 4 (PAD4) inhibitors Bioorganic & Medicinal Chemistry Letters 23 (3) (2013) 715-719 url |
| Development of a High-Throughput Screen to Detect Inhibitors of TRPS1 Sumoylation ASSAY and Drug Development Technologies 11 (5) (2013) 308-325 |
| Molecular models and mutational analyses of plant specifier proteins suggest active site residues and reaction mechanism Plant molecular biology (2013) 1-16 |
| 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 Journal of Biological Chemistry (2013) |
| Stalking the Materials Genome: A Data‐Driven Approach to the Virtual Design of Nanostructured Polymers 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 Molecular pharmacology 83 (5) (2013) 1030-1044 |
| Tegaserod Mimics the Neurostimulatory Glycan Polysialic Acid and Promotes Nervous System Repair Neuropharmacology (2013) |
| Tegaserod mimics the neurostimulatory glycan polysialic acid and promotes nervous system repair Neuropharmacology (0) (2013) url |
| 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 Journal of Computational Chemistry 34 (2) (2013) 141-148 |
| Insights into the Catalytic Mechanism of Coral Allene Oxide Synthase: A Dispersion Corrected Density Functional Theory Study The Journal of Physical Chemistry B (2013) |
| Fileview: automatic and interactive generation of 2D diagrams for biomacromolecule/ligand interactions Journal of cheminformatics 5 (2013) 40 |
| Structure–Activity Relationships in Non-Ligand Binding Pocket (Non-LBP) Diarylhydrazide Antiandrogens Journal of chemical information and modeling 53 (8) (2013) 2116-2130 |
| The structure-activity relationships of L3MBTL3 inhibitors: A second series of potent compounds which bind the L3MBTL3 dimer Med. Chem. Commun. (2013) |
| Exploring the Molecular Basis of Qo bc1 Complex Inhibitors Activity to Find Novel Antimalarials Hits Molecular Informatics (2013) |
| In Silico Characterization and Homology Modeling of a Cyanobacterial Phosphoenolpyruvate Carboxykinase Enzyme 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 Journal of medicinal chemistry 56 (6) (2013) 2676-2689 |
| Homology Modeling of the CheW Coupling Protein of the Chemotaxis Signaling Complex PloS one 8 (8) (2013) e70705 |
| Pyrazolo[1,5-c]quinazoline derivatives and their simplified analogues as adenosine receptor antagonists: Synthesis, structure–affinity relationships and molecular modeling studies Bioorganic & Medicinal Chemistry 21 (1) (2013) 283-294 url |
| Molecular modeling for Cu (II)‐aminopolycarboxylate complexes: Structures, conformational energies, and ligand binding affinities Journal of Computational Chemistry (2013) |
| Molecular pharmacophores against BoNT/B Toxicon 68 (0) (2013) 82-83 url |
| Pharmacological Inactivation of Skp2 SCF Ubiquitin Ligase Restricts Cancer Stem Cell Traits and Cancer Progression Cell 154 (3) (2013) 556-568 url |
| Oversampling to Overcome Overfitting: Exploring the Relationship between Data Set Composition, Molecular Descriptors, and Predictive Modeling Methods Journal of Chemical Information and Modeling 53 (4) (2013) 958-971 doi |
| Shikonin, a natural product from the root of Lithospermum erythrorhizon, is a cytotoxic DNA-binding agent European Journal of Pharmaceutical Sciences 49 (1) (2013) 18-26 url |
| Docking-based 3D-QSAR modeling of the inhibitors of IMP metallo-β-lactamase Medicinal Chemistry Research 22 (4) (2013) 1730-1739 |
| Computational design of glutamate dehydrogenase in Bacillus subtilis natto Journal of molecular modeling (2013) 1-9 |
| Syntheses and evaluation of novel isoliquiritigenin derivatives as potential dual inhibitors for amyloid-beta aggregation and 5-lipoxygenase European Journal of Medicinal Chemistry 66 (0) (2013) 22-31 url |
| Design, synthesis and SAR of novel glucokinase activators Bioorganic & Medicinal Chemistry Letters 23 (7) (2013) 2166-2171 url |
| Quinazolinecarboline Alkaloid Evodiamine as Scaffold for Targeting Topoisomerase I and Sirtuins Bioorganic & Medicinal Chemistry (0) (2013) url |
| 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 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 Chemical Biology & Drug Design 81 (4) (2013) 509-516 |
| Quantitative structure–retention relationships applied to liquid chromatography gradient elution method for the determination of carbonyl-2,4-dinitrophenylhydrazone compounds Journal of Chromatography A 1276 (0) (2013) 65-77 url |
| Binding of the repressor complex REST‐mSIN3b by small molecules restores neuronal gene transcription in Huntington's disease models 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 Biochemistry 52 (30) (2013) 5133-5144 |
| Tranilast Binds to Aβ Monomers and Promotes Aβ Fibrillation Biochemistry 52 (23) (2013) 3995-4002 doi |
| Exploiting the repertoire of CK2 inhibitors to target DYRK and PIM kinases Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics 1834 (7) (2013) 1402-1409 url |
| Aeromonas salmonicida Ati2 is an effector protein of the type three secretion system Microbiology 159 (Pt 9) (2013) 1937-1945 |
| Poly(DL-lactide-co-glycolic acid) nanoparticle design and payload prediction: a molecular descriptor based study (1347-5223 (Electronic)) (2013) |
| 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 Toxicological Sciences 131 (1) (2013) 116-127 |
| Exploration of the Orthosteric/Allosteric Interface in Human M1 Muscarinic Receptors by Bitopic Fluorescent Ligands Molecular pharmacology 84 (1) (2013) 71-85 |
| Characterization of Fructose-1, 6-Bisphosphate Aldolase during Anoxia in the Tolerant Turtle, Trachemys scripta elegans: An Assessment of Enzyme Activity, Expression and Structure PloS one 8 (7) (2013) e68830 |
| Small and colorful stones make beautiful mosaics: fragment-based chemogenomics Drug Discovery Today 18 (7–8) (2013) 323-330 url |
| Synthesis of a 2(1H)-Pyridone Library via Rhodium-Catalyzed Formation of Isomunchones ACS Combinatorial Science 15 (7) (2013) 340-343 doi |
| Rational Design of HIV-1 Entry Inhibitors In In Silico Models for Drug Discovery; Springer (2013) 185-204 |
| Pyridones as NNRTIs against HIV-1 mutants: 3D-QSAR and protein informatics Journal of computer-aided molecular design (2013) 1-18 |
| Antimitotic herbicides bind to an unidentified site on malarial parasite tubulin and block development of liver-stage Plasmodium parasites Molecular and Biochemical Parasitology 188 (2) (2013) 116-127 url |
| Structural Basis and Targeting of the Interaction between Fibroblast Growth Factor-Inducible 14 and Tumor Necrosis Factor-like Weak Inducer of Apoptosis Journal of Biological Chemistry (2013) jbc. 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 European Journal of Medicinal Chemistry 62 (0) (2013) 564-578 url |
| Identification, biological characterization and pharmacophoric analysis of a new potent and selective NK1 receptor antagonist clinical candidate Bioorganic & Medicinal Chemistry (0) (2013) url |
| Quantifying the Fingerprint Descriptor Dependence of Structure–Activity Relationship Information on a Large Scale Journal of Chemical Information and Modeling 53 (9) (2013) 2275-2281 doi |
| Computational Study of the Structure and Electronic Circular Dichroism Spectroscopy of Blue Copper Proteins The Journal of Physical Chemistry B (2013) |
| COMPARATIVE MOLECULAR MODELING STUDY OF BINDING OF MITOXANTRONE WITH D-(ATCGAT) 2 AND D-(CTCGAG) 2 HEXAMER DNA SEQUENCES 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 J. Mater. Chem. B (2013) |
| Cooperative Carbon Capture Capabilities in Multivariate MOFs Decorated with Amino Acid Side Chains: A Computational Study The Journal of Physical Chemistry C (2013) |
| Combination of ligand- and structure-based methods in virtual screening Drug Discovery Today: Technologies 10 (3) (2013) e395-e401 url |
| Modelling Species Selectivity in Rat and Human Cytochrome P450 2D Enzymes PloS one 8 (5) (2013) e63335 |
| Computational Models for Tuberculosis Drug Discovery In In Silico Models for Drug Discovery; Springer (2013) 245-262 |
| Design, synthesis, and molecular modelling of pyridazinone and phthalazinone derivatives as protein kinases inhibitors Bioorganic & Medicinal Chemistry Letters 23 (7) (2013) 2007-2013 url |
| Synthesis, molecular modeling study, preliminary antibacterial, and antitumor evaluation of N-substituted naphthalimides and their structural analogues Medicinal Chemistry Research (2013) 1-16 |
| Design, Synthesis and Evaluation of some Novel Pyrazoline Derivatives as Potential Anti-inflammatory and Antitumor Agents Drug Research 63(6) (271-281) (2013) 271-81 doi |
| Isolation of a Novel Thioflavin S-Derived Compound that Inhibits BAG-1-Mediated Protein Interactions and Targets BRAF Inhibitor-Resistant Cell Lines Molecular Cancer Therapeutics (2013) molcanther. 0142.2013 |
| Unexpected thrombocytopenia and anemia in cynomolgus monkeys induced by a therapeutic human monoclonal antibody Toxicologic pathology (2013) |
| Identification, Biological Characterization and Pharmacophoric Analysis of a New Potent and Selective NK< sub> 1 Receptor Antagonist Clinical Candidate 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 Bioorganic & Medicinal Chemistry Letters 23 (11) (2013) 3396-3400 url |
| MMsDusty: an Alternative InChI‐Based Tool to Minimize Chemical Redundancy Molecular Informatics 32 (8) (2013) 681-684 |
| Synthesis, biological evaluation and molecular docking studies of some pyrimidine derivatives European Journal of Medicinal Chemistry 66 (0) (2013) 276-295 url |
| Revertants, Low Temperature, and Correctors Reveal the Mechanism of F508del-CFTR Rescue by VX-809 and Suggest Multiple Agents for Full Correction Chemistry & Biology 20 (7) (2013) 943-955 url |
| De-peptidising protein–protein interactions – big jobs for small molecules Drug Discovery Today: Technologies (0) (2013) url |
| A 3-Dimensional Trimeric β-Barrel Model for Chlamydia MOMP Contains Conserved and Novel Elements of Gram-Negative Bacterial Porins PloS one 8 (7) (2013) e68934 |
| ER stress-mediated apoptosis induced by celastrol in cancer cells and important role of glycogen synthase kinase-3β in the signal network Cell death & disease 4 (7) (2013) e715 |
| Assessing the Stabilization of P‐Glycoprotein’s Nucleotide‐Binding Domains by the Linker, Using Molecular Dynamics Molecular Informatics 32 (5‐6) (2013) 529-540 |
| 3-Aryl-N-aminoylsulfonylphenyl-1H-pyrazole-5-carboxamides: a new class of selective Rac inhibitors MedChemComm (2013) |
| A comparative protease stability study of synthetic macrocyclic peptides that mimic two endocrine hormones Bioorganic & Medicinal Chemistry Letters 23 (4) (2013) 989-995 url |
| Numerical and experimental LDL transport through arterial wall Microfluidics and Nanofluidics (2013) 1-10 |
| The Tumor-selective cytotoxic Agent β-Lapachone is a potent Inhibitor of IDO1 International journal of tryptophan research: IJTR 6 (2013) 35 |
| Modeling the evolution of drug resistance in Plasmodium falciparum DHFR IEEE 206-212 |
| Structural variations on antitumour agents derived from bisacylimidoselenocarbamate. A proposal for structure–activity relationships based on the analysis of conformational behaviour European Journal of Medicinal Chemistry 66 (0) (2013) 489-498 url |
| New linezolid-like 1,2,4-oxadiazoles active against Gram-positive multiresistant pathogens European Journal of Medicinal Chemistry 65 (0) (2013) 533-545 url |
| Structural insight into the UNC‐45–myosin complex Proteins: Structure, Function, and Bioinformatics (2013) |
| A practical drug discovery project at the undergraduate level Drug discovery today (2013) |
| Molecular modelling and simulations in cancer research Biochimica et Biophysica Acta (BBA) - Reviews on Cancer 1836 (1) (2013) 1-14 url |
| 2D, 3D-QSAR, and pharmacophore studies on thiazolidine-4-carboxylic acid derivatives as neuraminidase inhibitors in H3N2 influenza virus Medicinal Chemistry Research (2013) 1-7 |
| Functional convergence of structurally distinct thioesterases from cyanobacteria and plants involved in phylloquinone biosynthesis Acta Crystallographica Section D: Biological Crystallography 69 (10) (2013) 1876-1888 |
| Evaluation of molecular model-based discovery of ecto-5′-nucleotidase inhibitors on the basis of X-ray structures Bioorganic & Medicinal Chemistry (0) (2013) url |
| Design, synthesis and structure–activity relationship of novel quinoxaline derivatives as cancer chemopreventive agent by inhibition of tyrosine kinase receptor European Journal of Medicinal Chemistry 69 (0) (2013) 115-124 url |
| Identification of Michael acceptor-centric pharmacophores with substituents that yield strong thioredoxin reductase inhibitory character correlated to antiproliferative activity Antioxidants & redox signaling (2013) |
| Molecular Fields in Ligand Discovery In Protein-Ligand Interactions; Springer (2013) 479-499 |
| 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 Bioorganic & Medicinal Chemistry 21 (4) (2013) 891-902 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 Bioorganic & Medicinal Chemistry 21 (7) (2013) 1857-1864 url |
| Evaluation of cancer dependence and druggability of PRP4 kinase using cellular, biochemical, and structural approaches 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 Veterinary Immunology and Immunopathology 152 (1–2) (2013) 156-167 url |
| Molecular dynamics-based virtual screening: Accelerating drug discovery process by high performance computing Journal of chemical information and modeling (2013) |
| 3D-QSAR and docking studies of pentacycloundecylamines at the sigma-1 (σ1) receptor Bioorganic & Medicinal Chemistry Letters 23 (6) (2013) 1707-1711 url |
| QSAR models for the prediction of plasma protein binding Bioimpacts 3 (1) (2013) 21-27 doi |
| QM/MM description of platinum–DNA interactions: comparison of binding and DNA distortion of five drugs RSC Advances 3 (12) (2013) 4066-4073 |
| Biotransformation of LASSBio-579 and pharmacological evaluation of p-hydroxylated metabolite a N-phenylpiperazine antipsychotic lead compound European Journal of Medicinal Chemistry 62 (0) (2013) 214-221 url |
| Rational Design and Binding Mode Duality of MDM2–p53 Inhibitors Journal of Medicinal Chemistry 56 (10) (2013) 4053-4070 doi |
| Catalyst-Controlled Aliphatic C—H Oxidations with a Predictive Model for Site-Selectivity Journal of the American Chemical Society (2013) |
| Fragment-based discovery of focal adhesion kinase inhibitors Bioorganic & Medicinal Chemistry Letters 23 (19) (2013) 5401-5409 url |
| Calculation of substrate binding affinities for a bacterial GH78 rhamnosidase through molecular dynamics simulations Journal of Molecular Catalysis B: Enzymatic 92 (0) (2013) 34-43 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 Molecular pharmacology 83 (5) (2013) 991-1006 |
| Aromatic Sulfonyl Fluorides Covalently Kinetically Stabilize Transthyretin to Prevent Amyloidogenesis while Affording a Fluorescent Conjugate Journal of the American Chemical Society 135 (15) (2013) 5656-5668 doi |
| Investigating the release of a hydrophobic peptide from matrices of biodegradable polymers: An integrated method approach Polymer 54 (15) (2013) 3806-3820 url |
| Five-membered iminocyclitol α-glucosidase inhibitors: Synthetic, biological screening and in silico studies Bioorganic & Medicinal Chemistry 21 (7) (2013) 1911-1917 url |
| A 3D-QSAR model for cannabinoid receptor (CB2) ligands derived from aligned pharmacophors Journal of Cheminformatics 5 (Suppl 1) (2013) P40 |
| Cloning, in silico characterization and induction of TiKpp2 MAP kinase in Tilletia indica under the influence of host factor (s) from wheat spikes Molecular biology reports (2013) 1-12 |
| o-Benzenedisulfonimido–sulfonamides are potent inhibitors of the tumor-associated carbonic anhydrase isoforms CA IX and CA XII Bioorganic & Medicinal Chemistry 21 (6) (2013) 1386-1391 url |
| Mechanism of Selective Inhibition of Yohimbine and Its Derivatives in Adrenoceptor α2 Subtypes 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 Antimicrobial agents and chemotherapy 57 (3) (2013) 1323-1331 |
| 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 Bioorganic & medicinal chemistry letters 23 (8) (2013) 2391-2394 doi |
| Using QSPR techniques to predict char yield arising from the thermal degradation of polybenzoxazines Polymer Degradation and Stability 98 (1) (2013) 446-452 url |
| New Method To Predict the Thermal Degradation Behavior of Polybenzoxazines from Empirical Data Using Structure Property Relationships 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 European Journal of Medicinal Chemistry 66 (0) (2013) 135-145 url |
| Bioisosteric approach in designing new monastrol derivatives: An investigation on their ADMET prediction using in silico derived parameters Journal of Molecular Graphics and Modelling (0) (2013) url |
| Chicken MDA5 Senses Short Double-Stranded RNA with Implications for Antiviral Response against Avian Influenza Viruses in Chicken Journal of innate immunity (2013) |
| Comparison of Confirmed Inactive and Randomly Selected Compounds as Negative Training Examples in Support Vector Machine-Based Virtual Screening Journal of chemical information and modeling 53 (7) (2013) 1595-1601 |
| Prediction of Compounds with Closely Related Activity Profiles Using Weighted Support Vector Machine Linear Combinations Journal of chemical information and modeling 53 (4) (2013) 791-801 |
| In vitro cross-linking of elastin peptides and molecular characterization of the resultant biomaterials Biochimica et Biophysica Acta (BBA) - General Subjects 1830 (4) (2013) 2994-3004 url |
| Combining QSAR classification models for predictive modeling of human monoamine oxidase inhibitors European Journal of Medicinal Chemistry 59 (0) (2013) 75-90 url |
| Inhibition of MAO‐A and stimulation of behavioural activities in mice by the inactive prodrug form of the anti‐influenza agent oseltamivir British journal of pharmacology 169 (1) (2013) 115-129 |
| In Silico Prediction of Interactions between Site II on Human Serum Albumin and Profen Drugs 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 Bioorganic & Medicinal Chemistry IP (0) (2013) url |
| Evaluation of structural features in fungal cytochromes P450 predicted to rule catalytic diversification Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics 1834 (1) (2013) 205-220 url |
| Restraining the flexibility of the central linker in terameprocol results in constrained analogs with improved growth inhibitory activity Bioorganic & Medicinal Chemistry Letters (0) (2013) url |
| Identification of catalytically important amino acid residues for enzymatic reduction of glyoxylate in plants 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 European Journal of Medicinal Chemistry 69 (0) (2013) 294-309 url |
| How promiscuous are pharmaceutically relevant compounds? a data-driven assessment The AAPS journal 15 (1) (2013) 104-111 |
| Free Energy of Translocating an Arginine-Rich Cell-Penetrating Peptide across a Lipid Bilayer Suggests Pore Formation Biophysical Journal 104 (2) (2013) 412-420 url |
| Preparation and characterization of a monoclonal antibody against the refolded and functional extracellular domain of rat P2X4 receptor Journal of biochemistry 153 (3) (2013) 275-282 |
| Affinity maturation of a CDR3-grafted VHH using in silico analysis and surface plasmon resonance Journal of biochemistry (2013) mvt058 |
| 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 Bioorganic & Medicinal Chemistry 21 (9) (2013) 2478-2494 url |
| Novel 1H-imidazol-2-amine derivatives as potent and orally active vascular adhesion protein-1 (VAP-1) inhibitors for diabetic macular edema treatment Bioorganic & Medicinal Chemistry 21 (13) (2013) 3873-3881 url |
| Synthesis and SAR study of new thiazole derivatives as vascular adhesion protein-1 (VAP-1) inhibitors for the treatment of diabetic macular edema Bioorganic & Medicinal Chemistry 21 (5) (2013) 1219-1233 url |
| Increase of salt dependence of halophilic nucleoside diphosphate kinase caused by a single amino acid substitution Extremophiles (2013) 1-7 |
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| Modeling of antitubercular activity of biphenyl analogs of 2-nitroimidazo [2, 1-b][1, 3] oxazine to rationalize their activity profile Medicinal Chemistry Research (2013) 1-8 |
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| An Alternative Approach to Protein Folding BioMed Research International 2013 (2013) |
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| Computer aided screening of Accacia nilotica phytochemicals against HCV NS3/4a Bioinformation 9 (14) (2013) 710 |
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| Studies on the binding modes of Lassa nucleoprotein complexed with m7GpppG and dTTP by molecular dynamic simulations and free energy calculations Journal of Biomolecular Structure and Dynamics 31 (3) (2013) 299-315 |
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| The FHA and BRCT domains recognize ADP-ribosylation during DNA damage response Genes & development 27 (16) (2013) 1752-1768 |
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| Multifunctional tacrine–flavonoid hybrids with cholinergic, β-amyloid-reducing, and metal chelating properties for the treatment of Alzheimer’s disease European Journal of Medicinal Chemistry (0) (2013) url |
| Identification of Novel Phosphodiesterase-4D Inhibitors Prescreened by Molecular Dynamics-Augmented Modeling and Validated by Bioassay Journal of Chemical Information and Modeling 53 (4) (2013) 972-981 doi |
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| Anti‐inflammatory effect of (E)‐4‐(3, 7‐dimethylocta‐2, 6‐dienylamino) phenol, a new derivative of 4‐nerolidylcatechol Journal of Pharmacy and Pharmacology 65 (1) (2013) 133-141 |
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| Bis(9)-(−)-nor-meptazinol as a novel dual-binding AChEI potently ameliorates scopolamine-induced cognitive deficits in mice Pharmacology Biochemistry and Behavior 104 (0) (2013) 138-143 url |
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| Three-Dimensional Structure Database of Natural Metabolites (3DMET): A Novel Database of Curated 3D Structures Journal of chemical information and modeling 53 (3) (2013) 527-533 |
| Probing the structure of Mycobacterium tuberculosis MbtA: model validation using molecular dynamics simulations and docking studies Journal of Biomolecular Structure and Dynamics (ahead-of-print) (2013) 1-16 |
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| Impact of tautomery of 3-(4H-1, 2, 4-triazol-3-ylthio)-N-phenylpropanamide on the COX-1 inhibitory mechanism Journal of Enzyme Inhibition and Medicinal Chemistry 28 (3) (2013) 523-529 |
| In-silico Interaction Studies of Alternaria brassicae Toxin Destruxin B and Potential Partners of MAPK4 Cascade International Journal of Agriculture, Environment and Biotechnology 6 (2) (2013) 203-210 |
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| Systematic Mining of Generally Recognized as Safe (GRAS) Flavor Chemicals for Bioactive Compounds Journal of agricultural and food chemistry 61 (31) (2013) 7507-7514 |
| Design, synthesis, and biological evaluation of new 4-thiazolidinone derivatives substituted with benzimidazole ring as potential chemotherapeutic agents Medicinal Chemistry Research 22 (2) (2013) 707-725 |
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| A novel in-frame deletion of the RUNX2 gene causes a classic form of cleidocranial dysplasia Journal of bone and mineral metabolism (2013) 1-4 |
| Structure–activity relationship of 5-chloro-2-methyl-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole analogues as 5-HT6 receptor agonists European Journal of Medicinal Chemistry 63 (0) (2013) 578-588 url |
| Index Volume 113In Progress in Molecular Biology and Translational Science; Academic Press (2013) 403-414 url |
| Identification of potent, selective, CNS-targeted inverse agonists of the ghrelin receptor Bioorganic & Medicinal Chemistry Letters 23 (19) (2013) 5410-5414 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 Polyhedron 52 (0) (2013) 945-956 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 Free Radical Biology and Medicine 61 (0) (2013) 438-452 url |
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| 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 Journal of Psychiatry & Neuroscience: JPN 38 (4) (2013) 269 |
| Searching for an endogenous anti-Alzheimer molecule: identifying small molecules in the brain that slow Alzheimer disease progression by inhibition of β-amyloid aggregation (2013) |
| Synthesis and Biological Evaluation of Purine 2′‐Fluoro‐2′‐deoxyriboside ProTides as Anti‐influenza Virus Agents ChemMedChem 8 (3) (2013) 415-425 |
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| 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 European Chemical Bulletin 2 (8) (2013) 545-553 |
| Discovery of new heterocycles with activity against human neutrophile elastase based on a boron promoted one-pot assembly reaction Org. Biomol. Chem. (2013) |
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| Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns Journal of Chemical Information and Modeling 53 (6) (2013) 1272-1281 doi |
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| Diversity in Itraconazole Cocrystals with Aliphatic Dicarboxylic Acids of Varying Chain Length Crystal Growth & Design (2013) |
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| Anti-Influenza Activity of C60 Fullerene Derivatives PloS one 8 (6) (2013) e66337 |
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| Identification of LasR ligands through a virtual screening approach ChemMedChem 8 (1) (2013) 157-163 |
| Two 6-(propan-2-yl)-4-methyl-morpholine-2,5-diones as new non-purine xanthine oxidase inhibitors and anti-inflammatory agents Food and Chemical Toxicology 55 (0) (2013) 493-497 url |
| In silico characterization and homology modeling of a cyanobacterial phosphoenolpyruvate carboxykinase enzyme Structural Biology 2013 (2013) 1-10 |
| Striking stabilization of Rana catesbeiana ribonuclease 3 by guanidine hydrochloride FEBS Letters 587 (6) (2013) 737-742 url |
| Membrane Packing Problems: A short Review on computational Membrane Modeling Methods and Tools Computational and Structural Biotechnology Journal 5 (2013) |
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| Molecular basis of HHQ biosynthesis: molecular dynamics simulations, enzyme kinetic and surface plasmon resonance studies BMC biophysics 6 (1) (2013) 1-14 |
| Measuring Interference of Drug-Like Molecules with the Respiratory Chain: Toward the Early Identification of Mitochondrial Uncouplers in Lead Finding Assay and drug development technologies (2013) |
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| Biosynthetic Conclusions from the Functional Dissection of Oxygenases for Biosynthesis of Actinorhodin and Related Streptomyces Antibiotics Chemistry & Biology 20 (4) (2013) 510-520 url |
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| De Novo Fragment Design: A Medicinal Chemistry Approach to Fragment-Based Lead Generation Journal of medicinal chemistry 56 (7) (2013) 3115-3119 |
| Plasmodium Dipeptidyl Aminopeptidases as Malaria Transmission-Blocking Drug Targets Antimicrobial agents and chemotherapy 57 (10) (2013) 4645-4652 |
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| Identification of a novel angiotensin-I converting enzyme inhibitory peptide from ostrich egg white and studying its interactions with the enzyme Innovative Food Science & Emerging Technologies 18 (0) (2013) 212-219 url |
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| Development of a pharmacophore model for the catecholamine release-inhibitory peptide catestatin: Virtual screening and functional testing identify novel small molecule therapeutics of hypertension Bioorganic & Medicinal Chemistry 21 (18) (2013) 5855-5869 url |
| Arginine insertion and loss of N-linked glycosylation site in HIV-1 envelope V3 region confer CXCR4-tropism Scientific reports 3 (2013) |
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| Development of robust QSAR model using rapid overlay of crystal structures (ROCS) based alignment: a test case of Tubulin inhibitors Medicinal Chemistry Research (2013) 1-13 |
| CHEMICAL DESCRIPTION OF THE INTERACTION BETWEEN GLYCAN LIGAND AND SIGLEC-7 USING ab initio FMO METHOD AND CLASSICAL MD SIMULATION Journal of Theoretical and Computational Chemistry (2013) |
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| Acetylcholinesterase Inhibitors: Structure Based Design, Synthesis, Pharmacophore Modeling and Virtual Screening Journal of chemical information and modeling (2013) |
| Structure‐Based Design and Synthesis of Benzothiazole Phosphonate Analogues with Inhibitors of Human ABAD‐Aβ for Treatment of Alzheimer’s Disease Chemical biology & drug design 81 (2) (2013) 238-249 |
| Artificial extracellular matrix composed of collagen I and highly sulfated hyaluronan interferes with TGFβ1 signaling and prevents TGFβ1-induced myofibroblast differentiation Acta Biomaterialia 9 (8) (2013) 7775-7786 url |
| 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 Bioorganic & Medicinal Chemistry Letters 23 (7) (2013) 2128-2133 url |
| Identification of novel positive allosteric modulators and null modulators at the GABAA receptor α+ β− interface British journal of pharmacology 169 (2) (2013) 371-383 |
| Developmental Toxicity Prediction In Computational Toxicology; Springer (2013) 305-340 |
| Resveratrol as a Pan-HDAC Inhibitor Alters the Acetylation Status of Jistone Proteins in Human-Derived Hepatoblastoma Cells PloS one 8 (8) (2013) e73097 |
| Breaking the Aggregation of the Monoclonal Antibody Bevacizumab (Avastin®) by Dexamethasone Phosphate: Insights from Molecular Modelling and Asymmetrical Flow Field-Flow Fractionation Pharmaceutical research (2013) 1-12 |
| Space Constrained Homology Modelling: The Paradigm of the RNA-Dependent RNA Polymerase of Dengue (Type II) Virus Computational and mathematical methods in medicine 2013 (2013) |
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| Discovery of New Selective Human Aldose Reductase Inhibitors through Virtual Screening Multiple Binding Pocket Conformations Journal of chemical information and modeling (2013) |
| Discovery of novel pyrazolo[1,5-a]pyrimidines as potent pan-Pim inhibitors by structure- and property-based drug design Bioorganic & Medicinal Chemistry Letters 23 (11) (2013) 3149-3153 url |
| Discovery and Optimization of Potent GPR40 Full Agonists Containing Tricyclic Spirocycles ACS Medicinal Chemistry Letters 4 (6) (2013) 551-555 doi |
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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 Journal of Medicinal Chemistry (2013) doi |
| Inhibitors for the hepatitis C virus RNA polymerase explored by SAR with advanced machine learning methods Bioorganic & Medicinal Chemistry 21 (11) (2013) 3127-3137 url |
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| Flooding Enzymes: Quantifying the Contributions of Interstitial Water and Cavity Shape to Ligand Binding Using Extended Linear Response Free Energy Calculations Journal of Chemical Information and Modeling 53 (9) (2013) 2349-2359 doi |
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| 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 Int J Comput Bioinfo In Silico Model 2 (4) (2013) 206-212 |
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| Molecular pathology of Sandhoff disease with p. Arg505Gln in HEXB: application of simulation analysis Journal of Human Genetics (2013) |
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| Mechanism of Selective Inhibition of Yohimbine and its Derivatives on Adrenoceptor α2 subtypes (2013) |
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| 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 European Journal of Pharmaceutical Sciences 48 (1–2) (2013) 9-20 url |
| Enantiomer and conformer recognition of (+) and (−)-disparlure and their analogs by the pheromone binding proteins of the gypsy moth, Lymantria dispar Bioorganic & Medicinal Chemistry 21 (7) (2013) 1811-1822 url |
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| Synthesis and activity evaluation of tilorone analogs as potential anticancer agents European Journal of Medicinal Chemistry 64 (0) (2013) 432-441 url |
| Discovery and structure–activity relationship of 1,3-cyclohexyl amide derivatives as novel mGluR5 negative allosteric modulators Bioorganic & Medicinal Chemistry Letters 23 (5) (2013) 1398-1406 url |
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