Flexible ligand docking using conformational ensembles

The protein data bank: A computer-based archival file for macromolecular structures

1977 • 8,627 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

Analytical molecular surface calculation

1983 • 2,454 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Automated docking of flexible ligands: Applications of autodock

1996 • 1,500 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

The MIDAS display system

1988 • 955 citations

Automated docking with grid‐based energy evaluation

1992 • 911 citations

The computer program LUDI: A new method for the de novo design of enzyme inhibitors

1992 • 821 citations

Crystal structures of Escherichia coli and Lactobacillus casei dihydrofolate reductase refined at 1.7 A resolution. I. General features and binding of methotrexate.

1982 • 737 citations

The geometry of the reactive site and of the peptide groups in trypsin, trypsinogen and its complexes with inhibitors

1983 • 580 citations

Functionality maps of binding sites: A multiple copy simultaneous search method

1991 • 535 citations

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

1997 • 525 citations

Calculation of electrostatic potentials in an enzyme active site

1987 • 449 citations

Molecular docking using shape descriptors

1992 • 420 citations

“Soft docking”: Matching of molecular surface cubes

1991 • 402 citations

Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure

1988 • 396 citations

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

1996 • 351 citations

Prediction of chain turns in globular proteins on a hydrophobic basis

1978 • 334 citations

Structure-Based Molecular Design

1994 • 323 citations

Structure-Based Discovery of Inhibitors of Thymidylate Synthase

1993 • 322 citations

Protein docking and complementarity

1991 • 297 citations

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

1994 • 271 citations

Computer analysis of protein-protein interaction

1978 • 270 citations

Flexible ligand docking using a genetic algorithm

1995 • 269 citations

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

1993 • 265 citations

Structure-based design of nonpeptide inhibitors specific for the human immunodeficiency virus 1 protease.

1990 • 252 citations

Crystal structures of Escherichia coli dihydrofolate reductase: the NADP+ holoenzyme and the folate .cntdot. NADP+ ternary complex. substrate binding and a model for the transition state

1990 • 247 citations

Docking flexible ligands to macromolecular receptors by molecular shape

1986 • 241 citations

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

1991 • 225 citations

Conformational analysis of flexible ligands in macromolecular receptor sites

1992 • 211 citations

Shape complementarity at the hemoglobin α₁β₁ subunit interface

1986 • 206 citations

Matching chemistry and shape in molecular docking

1993 • 205 citations

On the disordered activation domain in trypsinogen: chemical labelling and low-temperature crystallography

1982 • 204 citations

Refined crystal structure of dogfish M4 apo-lactate dehydrogenase

1987 • 182 citations

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

1993 • 181 citations

Protein-protein recognition

1995 • 178 citations

Hydration phenomena, classical electrostatics, and the boundary element method

1990 • 168 citations

Structure-activity relationships of dihydrofolated reductase inhibitors

1984 • 154 citations

The structure of a complex between the NC10 antibody and influenza virus neuraminidase and comparison with the overlapping binding site of the NC41 antibody

1994 • 145 citations

Plastic adaptation toward mutations in proteins: Structural comparison of thymidylate synthases

1990 • 140 citations

Molecular docking programs successfully predict the binding of a β-lactamase inhibitory protein to TEM-1 β-lactamase

1996 • 138 citations

A potent new mode of β-lactamase inhibition revealed by the 1.7 Å X-ray crystallographic structure of the TEM-1–BLIP complex

1996 • 132 citations

Design and synthesis of new enzymes based on the lactate dehydrogenase framework

1991 • 128 citations

A combinatorial algorithm for calculating ligand binding

1984 • 121 citations

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

1993 • 120 citations

Structural and kinetic characterization of a β-lactamase-inhibitor protein

1994 • 117 citations

Soluble proteins: Size, shape and function

1993 • 101 citations

Automated site-directed drug design using molecular lattices

1992 • 100 citations

An automated method for dynamic ligand design

1995 • 89 citations

Monte Carlo docking of oligopeptides to proteins

1992 • 86 citations

Prediction of the structure of a receptor–protein complex using a binary docking method

1992 • 81 citations

Fitting an inhibitor into the active site of thermolysin: A molecular dynamics case study

1996 • 59 citations

Predicting the structure of protein complexes: a step in the right direction

1996 • 51 citations

Structure-Activity Relationships of Dihydrofolate Reductase Inhibitors

1993 • 50 citations

FOUNDATION: A program to retrieve all possible structures containing a user-defined minimum number of matching query elements from three-dimensional databases

1993 • 50 citations

Exploring the energy landscapes of molecular recognition by a genetic algorithm: Analysis of the requirements for robust docking of HIV-1 protease and FKBP-12 complexes

1996 • 49 citations

An automated computer vision and roboticsbased technique for 3-D flexible biomolecular docking and matching

1995 • 48 citations

An integrated approach to three-dimensional information management with MACCS-3D

1991 • 42 citations

The complex of the anti-cancer therapeutic, BW1843U89, with thymidylate synthase at 2.0 å resolution: implications for a new mode of inhibition

1996 • 38 citations

Exploring the energy landscapes of molecular recognition by a genetic algorithm: Analysis of the requirements for robust docking of HIV‐1 protease and FKBP‐12 complexes

1996 • 35 citations

Molecular recognition

1992 • 3 citations

Docking ligands to proteins

1996 • 3 citations

Deleted Work

1955 • 0 citations