Ligand—protein docking and rational drug design

Accurate Calculation of Hydration Free Energies Using Macroscopic Solvent Models

1994 • 2,072 citations

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

1994 • 1,154 citations

Ligand docking to proteins with discrete side-chain flexibility

1994 • 358 citations

FLOG: A system to select ?quasi-flexible? ligands complementary to a receptor of known three-dimensional structure

1994 • 271 citations

Structure-based inhibitor design by using protein models for the development of antiparasitic agents.

1993 • 265 citations

CAVEAT: A program to facilitate the design of organic molecules

1994 • 263 citations

Open "Back Door" in a Molecular Dynamics Simulation of Acetylcholinesterase

1994 • 259 citations

Knowledge-Based Protein Modeling

1994 • 238 citations

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

1994 • 211 citations

Inhibition of the fusion-inducing conformational change of influenza hemagglutinin by benzoquinones and hydroquinones

1993 • 181 citations

Structure and dynamics of the active site gorge of acetylcholinesterase: Synergistic use of molecular dynamics simulation and X‐ray crystallography

1994 • 170 citations

Orientational sampling and rigid‐body minimization in molecular docking

1993 • 164 citations

STRUCTURE AND REACTIVITY IN AQUEOUS SOLUTION

1994 • 142 citations

A good ligand is hard to find: Automated docking methods

1993 • 136 citations

Rational Automatic Search Method for Stable Docking Models of Protein and Ligand

1994 • 129 citations

Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design

1993 • 120 citations

Molecular surface recognition by a computer vision-based technique

1994 • 120 citations

Flexibases: A way to enhance the use of molecular docking methods

1994 • 115 citations

Protein Structure-Based Drug Design

1994 • 112 citations

Molecular surface representations by sparse critical points

1994 • 110 citations

Correlating solvation free energies and surface tensions of hydrocarbon solutes

1994 • 106 citations

Affinity and Specificity of Serine Endopeptidase-Protein Inhibitor Interactions

1993 • 100 citations

Molecular dynamics simulation of the docking of substrates to proteins

1994 • 94 citations

PUZZLE: A New Method for Automated Protein Docking Based on Surface Shape Complementarity

1994 • 91 citations

A Novel Nonpeptide HIV-1 Protease Inhibitor: Elucidation of the Binding Mode and Its Application in the Design of Related Analogs

1994 • 87 citations

Energy calculations and analysis of HIV-1 protease-inhibitor crystal structures

1994 • 71 citations

Computing the Structure of Bound Peptides

1993 • 65 citations

Combined Conformational Search and Finite-Difference Poisson?Boltzmann Approach for Flexible Docking

1994 • 48 citations

Molecular modeling methods. Basic techniques and challenging problems

1993 • 27 citations

Toward computational determination of peptide‐receptor structure

1993 • 25 citations

A Comparison of Perturbation Methods and Poisson-Boltzmann Electrostatics Calculations for Estimation of Relative Solvation Free Energies

1994 • 23 citations

Application of molecular dynamics and free energy perturbation methods to metalloporphyrin‐ligand systems ii: Co and dioxygen binding to myoglobin

1993 • 21 citations

Development of an efficient automated docking method.

1993 • 21 citations

Software for structure-based drug design

1994 • 20 citations

Three-dimensional models for integral membrane proteins: Possibilities and pitfalls

1993 • 12 citations

Application and evaluation of the automated docking method.

1993 • 10 citations

Molecular dynamics study of the binding of phenylalanine stereoisomers to thermolysin

1994 • 9 citations

Syntheses of pseudo-.ALPHA.-D-glucopyranose, pseudo-.BETA.-D-glucopyranose, and validamine from D-glucuronolactone.

1993 • 8 citations

Biophysical tools for structure-based drug design

1993 • 6 citations

Seeing our way to drug design

1993 • 6 citations

Computer Modeling Studies on the Binding of 2′,5′-linked Dinucleoside Phosphates to Ribonuclease T₁-Influence of Subsite Interactions on the Substrate Specificity

1993 • 3 citations

The effect of workstation technology on methods in drug design and discovery

1993 • 1 citations