Empirical free energy as a target function in docking and design: application to HIV‐1 protease inhibitors

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1983 • 14,615 citations

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1986 • 2,694 citations

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

1985 • 2,597 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Solvation energy in protein folding and binding

1986 • 1,853 citations

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

1995 • 1,514 citations

Tertiary templates for proteins

1987 • 1,485 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

Structure-Based Strategies for Drug Design and Discovery

1992 • 972 citations

Structure of Complex of Synthetic HIV-1 Protease with a Substrate-Based Inhibitor at 2.3 Å Resolution

1989 • 683 citations

Design, Activity, and 2.8 Å Crystal Structure of a C ₂ Symmetric Inhibitor Complexed to HIV-1 Protease

1990 • 524 citations

Prediction of the folding of short polypeptide segments by uniform conformational sampling

1987 • 428 citations

Molecular docking using shape descriptors

1992 • 420 citations

On the attribution of binding energy in antigen-antibody complexes McPC 603, D1.3, and HyHEL-5

1989 • 367 citations

Structure-based drug design: progress, results and challenges

1994 • 328 citations

Protein docking and complementarity

1991 • 297 citations

Empirical Scale of Side-Chain Conformational Entropy in Protein Folding

1993 • 261 citations

Crystallographic analysis of a complex between human immunodeficiency virus type 1 protease and acetyl-pepstatin at 2.0-A resolution.

1990 • 247 citations

Structure at 2.5-.ANG. resolution of chemically synthesized Human Immunodeficiency Virus Type 1 protease complexed with a hydroxyethylene-based inhibitor

1991 • 231 citations

Computer design of bioactive molecules: A method for receptor‐based de novo ligand design

1991 • 225 citations

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

1995 • 224 citations

A multiple‐start Monte Carlo docking method

1992 • 216 citations

Conformational analysis of flexible ligands in macromolecular receptor sites

1992 • 211 citations

HOOK: A program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site

1994 • 211 citations

Multiple copy simultaneous search and construction of ligands in binding sites: application to inhibitors of HIV-1 aspartic proteinase

1993 • 206 citations

GroupBuild: a fragment-based method for de novo drug design

1993 • 185 citations

A Continuum Model for Protein–Protein Interactions: Application to the Docking Problem

1995 • 166 citations

Orientational sampling and rigid‐body minimization in molecular docking

1993 • 164 citations

Effect of Conformational Flexibility and Solvation on Receptor-Ligand Binding Free Energies

1994 • 150 citations

Flexible Docking and Design

1995 • 137 citations

Detailed ab initio prediction of lysozyme–antibody complex with 1.6 Å accuracy

1994 • 132 citations

Hydroxyethylene isostere inhibitors of human immunodeficiency virus-1 protease: structure-activity analysis using enzyme kinetics, x-ray crystallography, and infected T-cell assays

1992 • 128 citations

CLIX: A search algorithm for finding novel ligands capable of binding proteins of known three‐dimensional structure

1992 • 126 citations

Monte Carlo docking of oligopeptides to proteins

1992 • 86 citations

In search of new lead compounds for trypanosomiasis drug design: A protein structure-based linked-fragment approach

1992 • 69 citations

A genetic algorithm based method for docking flexible molecules

1994 • 63 citations

Distance-constrained molecular docking by simulated annealing

1990 • 61 citations

[23] Theoretical calculations of relative affinities of binding

1991 • 40 citations