Virtual Screening of Biogenic Amine-Binding G-Protein Coupled Receptors: Comparative Evaluation of Protein- and Ligand-Based Virtual Screening Protocols

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

1997 • 6,184 citations

Docking and scoring in virtual screening for drug discovery: methods and applications

2004 • 3,411 citations

Improved protein–ligand docking using GOLD

2003 • 2,763 citations

A Fast Flexible Docking Method using an Incremental Construction Algorithm

1996 • 2,706 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

The Properties of Known Drugs. 1. Molecular Frameworks

1996 • 2,042 citations

Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes.

1997 • 1,617 citations

Principles of docking: An overview of search algorithms and a guide to scoring functions

2002 • 1,200 citations

DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases.

2001 • 1,132 citations

Knowledge-based scoring function to predict protein-ligand interactions

2000 • 1,097 citations

Hit and lead generation: beyond high-throughput screening

2003 • 1,026 citations

Prediction of drug solubility from structure

2002 • 764 citations

“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening

1999 • 650 citations

Assessing Scoring Functions for Protein−Ligand Interactions

2004 • 464 citations

A Scoring Scheme for Discriminating between Drugs and Nondrugs

1998 • 386 citations

New 4-Point Pharmacophore Method for Molecular Similarity and Diversity Applications: Overview of the Method and Applications, Including a Novel Approach to the Design of Combinatorial Libraries Containing Privileged Substructures

1999 • 377 citations

Comparison of Fingerprint-Based Methods for Virtual Screening Using Multiple Bioactive Reference Structures

2004 • 315 citations

Feature trees: a new molecular similarity measure based on tree matching.

1998 • 314 citations

Protein‐based virtual screening of chemical databases. II. Are homology models of g‐protein coupled receptors suitable targets?

2002 • 295 citations

Prediction of structure and function of G protein-coupled receptors

2002 • 286 citations

Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures

2004 • 261 citations

Development of a Virtual Screening Method for Identification of “Frequent Hitters” in Compound Libraries

2001 • 252 citations

Selecting Optimally Diverse Compounds from Structure Databases: A Validation Study of Two-Dimensional and Three-Dimensional Molecular Descriptors

1997 • 243 citations

F<scp>lex</scp>S: A Method for Fast Flexible Ligand Superposition

1998 • 240 citations

Discovery of a Potent and Selective Protein Kinase CK2 Inhibitor by High-Throughput Docking

2003 • 215 citations

Ab initio protein structure prediction

2002 • 187 citations

The predicted 3D structure of the human D2 dopamine receptor and the binding site and binding affinities for agonists and antagonists

2004 • 182 citations

Identification of Nonpeptidic Urotensin II Receptor Antagonists by Virtual Screening Based on a Pharmacophore Model Derived from Structure−Activity Relationships and Nuclear Magnetic Resonance Studies on Urotensin II

2002 • 178 citations

Flexible docking under pharmacophore type constraints.

2002 • 173 citations

Successful Virtual Screening for Novel Inhibitors of Human Carbonic Anhydrase: Strategy and Experimental Confirmation

2002 • 170 citations

Pharmacophore Modeling and Three Dimensional Database Searching for Drug Design Using Catalyst: Recent Advances

2004 • 169 citations

Novel technologies for virtual screening

2004 • 163 citations

Successful Virtual Screening for a Submicromolar Antagonist of the Neurokinin-1 Receptor Based on a Ligand-Supported Homology Model

2004 • 161 citations

A Virtual Screening Method for Prediction of the hERG Potassium Channel Liability of Compound Libraries

2002 • 157 citations

Application of Predictive QSAR Models to Database Mining: Identification and Experimental Validation of Novel Anticonvulsant Compounds

2004 • 148 citations

Architecture of P2Y Nucleotide Receptors: Structural Comparison Based on Sequence Analysis, Mutagenesis, and Homology Modeling

2004 • 146 citations

Cascade Reactions in Quantitative Solid-State Syntheses

1999 • 135 citations

Molecular Modeling of the Three-Dimensional Structure of Dopamine 3 (D₃) Subtype Receptor: Discovery of Novel and Potent D₃Ligands through a Hybrid Pharmacophore- and Structure-Based Database Searching Approach

2003 • 128 citations

Effects of atypical antipsychotic agents on social behavior in rodents

1993 • 126 citations

High-throughput docking as a source of novel drug leads

2004 • 125 citations

Predicted 3D structure for the human β2 adrenergic receptor and its binding site for agonists and antagonists

2004 • 123 citations

Screening a peptidyl database for potential ligands to proteins with side-chain flexibility

1998 • 119 citations

Ligand-supported Homology Modelling of Protein Binding-sites using Knowledge-based Potentials

2003 • 116 citations

Identification and mapping of small-molecule binding sites in proteins: computational tools for structure-based drug design

2002 • 115 citations

Prospective Identification of Biologically Active Structures by Topomer Shape Similarity Searching

1999 • 103 citations

Virtual Screening for Submicromolar Leads of tRNA-guanine Transglycosylase Based on a New Unexpected Binding Mode Detected by Crystal Structure Analysis

2003 • 103 citations

Lead Generation Using Pharmacophore Mapping and Three-Dimensional Database Searching: Application to Muscarinic M₃ Receptor Antagonists

1999 • 98 citations

Similarity-driven flexible ligand docking

2000 • 86 citations

Structure-based Inhibitor Discovery against Adenylyl Cyclase Toxins from Pathogenic Bacteria That Cause Anthrax and Whooping Cough

2003 • 86 citations

Similarity Searching in Files of Three-Dimensional Chemical Structures: Analysis of the BIOSTER Database Using Two-Dimensional Fingerprints and Molecular Field Descriptors

1999 • 83 citations

Toward the active conformations of rhodopsin and the β₂‐adrenergic receptor

2004 • 75 citations

Virtual screening for inhibitors of human aldose reductase

2004 • 58 citations

Classification of Kinase Inhibitors Using BCUT Descriptors

2000 • 56 citations

Three-Dimensional Models for β-Adrenergic Receptor Complexes with Agonists and Antagonists

2003 • 53 citations

Modeling of κ-Opioid Receptor/Agonists Interactions Using Pharmacophore-Based and Docking Simulations

2000 • 50 citations

Chirally Modifiedn-Butyllithium: Tuning the Composition, Structure, and Enantioselectivity with Modular Fencholates

2000 • 48 citations

A Potent, Long-Acting, Orally Active (2R)-2-[(1R)-3,3-Difluorocyclopentyl]-2-hydroxy-2-phenylacetamide: A Novel Muscarinic M₃ Receptor Antagonist with High Selectivity for M₃ over M₂ Receptors

2000 • 46 citations

Phenylalanine in the Second Membrane-Spanning Domain of α_1A-Adrenergic Receptor Determines Subtype Selectivity of Dihydropyridine Antagonists

1996 • 45 citations

Molecular modelling studies on the ORL1-receptor and ORL1-agonists

2003 • 42 citations

A model of the human M2 muscarinic acetylcholine receptor.

2002 • 41 citations

Binding site analysis of full-length α1a adrenergic receptor using homology modeling and molecular docking

2004 • 38 citations

Similarity searching in REACCS. A new tool for the synthetic chemist

1990 • 24 citations

α₁-Adrenergic Receptor Subtype Determinants for 4-Piperidyl Oxazole Antagonists

1998 • 19 citations