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1Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking AccuracyJournal of Medicinal Chemistry20047,428
2Molecular Properties That Influence the Oral Bioavailability of Drug CandidatesJournal of Medicinal Chemistry20025,626
3Extra Precision Glide:  Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand ComplexesJournal of Medicinal Chemistry20065,196
4Analysis of the Structural Diversity, Substitution Patterns, and Frequency of Nitrogen Heterocycles among U.S. FDA Approved PharmaceuticalsJournal of Medicinal Chemistry20143,996
5Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database ScreeningJournal of Medicinal Chemistry20043,982
6The Many Roles for Fluorine in Medicinal ChemistryJournal of Medicinal Chemistry20082,993
7New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in BioassaysJournal of Medicinal Chemistry20102,982
8Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical SuccessJournal of Medicinal Chemistry20092,807
9A computational procedure for determining energetically favorable binding sites on biologically important macromoleculesJournal of Medicinal Chemistry19852,586
10Applications of Fluorine in Medicinal ChemistryJournal of Medicinal Chemistry20152,464
11Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport PropertiesJournal of Medicinal Chemistry20002,413
12pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based SignaturesJournal of Medicinal Chemistry20152,335
13Synopsis of Some Recent Tactical Application of Bioisosteres in Drug DesignJournal of Medicinal Chemistry20112,216
14The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug CandidatesJournal of Medicinal Chemistry20111,969
15MolDock:  A New Technique for High-Accuracy Molecular DockingJournal of Medicinal Chemistry20061,879
16Synthesis and Biological Evaluation of the 1,5-Diarylpyrazole Class of Cyclooxygenase-2 Inhibitors:  Identification of 4-[5-(4-Methylphenyl)-3- (trifluoromethyl)-1H-pyrazol-1-yl]benzenesulfonamide (SC-58635, Celecoxib)Journal of Medicinal Chemistry19971,852
17The Properties of Known Drugs. 1. Molecular FrameworksJournal of Medicinal Chemistry19961,757
18Molecular Similarity Indices in a Comparative Analysis (CoMSIA) of Drug Molecules to Correlate and Predict Their Biological ActivityJournal of Medicinal Chemistry19941,736
19Rings in DrugsJournal of Medicinal Chemistry20141,733
20The PPARs:  From Orphan Receptors to Drug DiscoveryJournal of Medicinal Chemistry20001,706
21Novel Procedure for Modeling Ligand/Receptor Induced Fit EffectsJournal of Medicinal Chemistry20061,671
22Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better BenchmarkingJournal of Medicinal Chemistry20121,574
23Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug DesignJournal of Medicinal Chemistry20181,524
24A Critical Assessment of Docking Programs and Scoring FunctionsJournal of Medicinal Chemistry20061,429
25Organometallic Anticancer CompoundsJournal of Medicinal Chemistry20111,408
26QSAR Modeling: Where Have You Been? Where Are You Going To?Journal of Medicinal Chemistry20141,401
27Methods for drug discovery: development of potent, selective, orally effective cholecystokinin antagonistsJournal of Medicinal Chemistry19881,382
28The Essential Medicinal Chemistry of CurcuminJournal of Medicinal Chemistry20171,291
29Nitrile-Containing Pharmaceuticals: Efficacious Roles of the Nitrile PharmacophoreJournal of Medicinal Chemistry20101,279
30A Medicinal Chemist’s Guide to Molecular InteractionsJournal of Medicinal Chemistry20101,259
31Prediction of Drug Absorption Using Multivariate StatisticsJournal of Medicinal Chemistry20001,254
32Aromatic substituent constants for structure-activity correlationsJournal of Medicinal Chemistry19731,248
33Surflex:  Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search EngineJournal of Medicinal Chemistry20031,234
34Discovery of N-(2-Chloro-6-methyl- phenyl)-2-(6-(4-(2-hydroxyethyl)- piperazin-1-yl)-2-methylpyrimidin-4- ylamino)thiazole-5-carboxamide (BMS-354825), a Dual Src/Abl Kinase Inhibitor with Potent Antitumor Activity in Preclinical AssaysJournal of Medicinal Chemistry20041,196
35Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?Journal of Medicinal Chemistry20161,187
36Benchmarking Sets for Molecular DockingJournal of Medicinal Chemistry20061,184
37Physicochemical High Throughput Screening:  Parallel Artificial Membrane Permeation Assay in the Description of Passive Absorption ProcessesJournal of Medicinal Chemistry19981,160
38Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial LibrariesJournal of Medicinal Chemistry19941,146
39Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future DirectionsJournal of Medicinal Chemistry19941,107
40Data-Mining for Sulfur and Fluorine: An Evaluation of Pharmaceuticals To Reveal Opportunities for Drug Design and DiscoveryJournal of Medicinal Chemistry20141,080
41Designed Multiple Ligands. An Emerging Drug Discovery ParadigmJournal of Medicinal Chemistry20051,070
42A General and Fast Scoring Function for Protein−Ligand Interactions:  A Simplified Potential ApproachJournal of Medicinal Chemistry19991,038
43A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput ScreeningJournal of Medicinal Chemistry20021,013
44Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical BiologyJournal of Medicinal Chemistry20131,002
45Current Clinical and Preclinical Photosensitizers for Use in Photodynamic TherapyJournal of Medicinal Chemistry2004981
46Multi-target-Directed Ligands To Combat Neurodegenerative DiseasesJournal of Medicinal Chemistry2008961
47Structural Basis for Inhibition of the Hsp90 Molecular Chaperone by the Antitumor Antibiotics Radicicol and GeldanamycinJournal of Medicinal Chemistry1999948
48Synthesis and Evaluation of 11C-Labeled 6-Substituted 2-Arylbenzothiazoles as Amyloid Imaging AgentsJournal of Medicinal Chemistry2003921
49Structures of Human Acetylcholinesterase in Complex with Pharmacologically Important LigandsJournal of Medicinal Chemistry2012915
50A Mathematical Contribution to Structure-Activity StudiesJournal of Medicinal Chemistry1964897