A General and Fast Scoring Function for Protein−Ligand Interactions: A Simplified Potential Approach

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

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

1985 • 2,597 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

Electrostatic Interactions in Macromolecules: Theory and Applications

1990 • 1,324 citations

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

1994 • 1,154 citations

Calculation of conformational ensembles from potentials of mena force

1990 • 1,091 citations

Statistical Mechanics

1977 • 979 citations

Structure-Based Strategies for Drug Design and Discovery

1992 • 972 citations

The Protein Data Bank

1977 • 716 citations

Critical evaluation of search algorithms for automated molecular docking and database screening

1997 • 525 citations

Boltzmann's principle, knowledge-based mean fields and protein folding. An approach to the computational determination of protein structures

1993 • 380 citations

Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites

1996 • 351 citations

Topology fingerprint approach to the inverse protein folding problem

1992 • 344 citations

Comparative computer graphics and solution studies of the DNA interaction of substituted anthraquinones based on doxorubicin and mitoxantrone

1985 • 276 citations

Inter-residue potentials in globular proteins and the dominance of highly specific hydrophilic interactions at close separation 1 1 Edited by B. Honig

1997 • 274 citations

Application of the Three-Dimensional Structures of Protein Target Molecules in Structure-Based Drug Design

1994 • 272 citations

SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence

1996 • 257 citations

A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site

1995 • 224 citations

The Reorganization Energy of Cytochrome c Revisited

1997 • 215 citations

Partitioning of free energy contributions in the estimation of binding constants: residual motions and consequences for amide-amide hydrogen bond strengths

1992 • 212 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

Prediction of Protein Structure by Evaluation of Sequence-structure Fitness

1993 • 143 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

A preference-based free-energy parameterization of enzyme-inhibitor binding. Applications to HIV-1-protease inhibitor design

1995 • 117 citations

Microscopic and semimacroscopic redox calculations: what can and cannot be learned from continuum models

1997 • 106 citations

Helmholtz free energies of atom pair interactions in proteins

1996 • 103 citations

A fast estimate of electrostatic group contributions to the free energy of protein-inhibitor binding

1997 • 89 citations

Efficient electrocatalytic and stoichiometric oxidative cleavage of DNA by oxoruthenium(IV)

1991 • 74 citations

Coordination geometry of nonbonded residues in globular proteins

1996 • 69 citations

Electrostatic control of GTP and GDP binding in the oncoprotein p21ras

1996 • 55 citations

On the factors controlling the structural specificity and stereospecificity of the L-lactate dehydrogenase from Bacillus stearothermophilus: effects of Gln102.fwdarw.Arg and Arg171.fwdarw.Trp/Tyr double mutations

1992 • 37 citations

Effect of available volumes on radial distribution functions

1998 • 30 citations

Free Energy Computations on the Shift of the Special Pair Redox Potential: Mutants of the Reaction Center of Rhodobacter sphaeroides

1996 • 28 citations

Shift of the Special Pair Redox Potential: Electrostatic Energy Computations of Mutants of the Reaction Center from Rhodobacter sphaeroides

1996 • 26 citations