An Extensive Test of 14 Scoring Functions Using the PDBbind Refined Set of 800 Protein−Ligand Complexes

The Protein Data Bank

2000 • 35,287 citations

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

2004 • 8,459 citations

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

1997 • 6,184 citations

A Fast Flexible Docking Method using an Incremental Construction Algorithm

1996 • 2,706 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

A new method for predicting binding affinity in computer-aided drug design

1994 • 1,154 citations

Further development and validation of empirical scoring functions for structure-based binding affinity prediction.

2002 • 1,097 citations

Knowledge-based scoring function to predict protein-ligand interactions

2000 • 1,097 citations

Molecular Recognition of Protein−Ligand Complexes: Applications to Drug Design

1997 • 881 citations

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2000 • 869 citations

Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations

2000 • 722 citations

Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins

1999 • 681 citations

Detailed Analysis of Scoring Functions for Virtual Screening

2001 • 491 citations

Assessing Scoring Functions for Protein−Ligand Interactions

2004 • 464 citations

How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment

2001 • 300 citations

An Extended Linear Response Method for Determining Free Energies of Hydration

1995 • 262 citations

Deciphering common failures in molecular docking of ligand-protein complexes.

2000 • 217 citations

Reviews in Computational Chemistry

2001 • 203 citations

Empirical free energy calculations of ligand-protein crystallographic complexes. I. Knowledge-based ligand-protein interaction potentials applied to the prediction of human immunodeficiency virus 1 protease binding affinity

1995 • 154 citations

SMall Molecule Growth 2001 (SMoG2001): An Improved Knowledge-Based Scoring Function for Protein−Ligand Interactions

2002 • 149 citations

Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model.

1998 • 133 citations

Ligand−Protein DataBase: Linking Protein−Ligand Complex Structures to Binding Data

2001 • 131 citations

Simple, Intuitive Calculations of Free Energy of Binding for Protein−Ligand Complexes. 1. Models without Explicit Constrained Water

2002 • 125 citations

ConsDock: A new program for the consensus analysis of protein–ligand interactions

2002 • 115 citations

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2000 • 114 citations

Effect of ligand volume correction on PMF scoring

2001 • 108 citations

Protein Ligand Database (PLD): additional understanding of the nature and specificity of protein–ligand complexes

2003 • 94 citations

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2000 • 93 citations

Comparison of Ranking Methods for Virtual Screening in Lead-Discovery Programs

2002 • 85 citations

Evaluation of Docking Functions for Protein−Ligand Docking

2001 • 71 citations