Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy

Richard A. Friesner, Jay L. Banks, Robert B. Murphy, +10

Journal of Medicinal Chemistry

Molecular Properties That Influence the Oral Bioavailability of Drug Candidates

Daniel F. Veber, Stephen R. Johnson, Hung‐Yuan Cheng, +3

Journal of Medicinal Chemistry

Medicinal ChemistryOral BioavailabilityPharmaceutical ScienceDrug CandidatesBiochemistry +11

Extra Precision Glide:  Docking and Scoring Incorporating a Model of Hydrophobic Enclosure for Protein−Ligand Complexes

Richard A. Friesner, Robert B. Murphy, Matthew P. Repasky, +5

Journal of Medicinal Chemistry

Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Thomas A. Halgren, Robert B. Murphy, Richard A. Friesner, +4

Journal of Medicinal Chemistry

Glide 2.5Drug TargetEngineeringHit IdentificationMedicinal Chemistry +23

pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures

Douglas E. V. Pires, Tom L. Blundell, David B. Ascher

Journal of Medicinal Chemistry

Central Admet PropertiesPkcsm PerformsEngineeringPredictive ToxicologyPhysiologically-based Pharmacokinetic Modeling +13

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

Frank Lovering, Jack Bikker, Christine Humblet

Journal of Medicinal Chemistry

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

Jonathan B. Baell, Georgina A. Holloway

Journal of Medicinal Chemistry

Hit IdentificationSubstructural FeaturesChemistryNew Substructure FiltersMedicinal Chemistry +17

Handbook of Chemistry and Physics.

Alfred Burger

Journal of Medicinal Chemistry

AltmetricsMolecular SciencesEngineeringDonut IconNatural Sciences +13

The Many Roles for Fluorine in Medicinal Chemistry

William K. Hagmann

Journal of Medicinal Chemistry

Medicinal ChemistryMolecular SciencesBioorganic ChemistryPharmaceutical ScienceBiochemistry +13

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

Peter Ertl, Bernhard Rohde, Paul M. Selzer

Journal of Medicinal Chemistry

EngineeringComputational ChemistryPolar FragmentsMolecular GraphicDrug Transport Properties +17