Improved Scoring of Ligand−Protein Interactions Using OWFEG Free Energy Grids

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

1998 • 10,251 citations

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

1997 • 6,184 citations

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

1980 • 3,898 citations

An all atom force field for simulations of proteins and nucleic acids

1986 • 3,388 citations

Encyclopedia of Computational Chemistry

1999 • 2,938 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

Automated docking of flexible ligands: Applications of autodock

1996 • 1,500 citations

Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4

1996 • 1,005 citations

Virtual screening—an overview

1998 • 937 citations

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

1999 • 681 citations

Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

1995 • 667 citations

Structure and Mechanism of Inosine Monophosphate Dehydrogenase in Complex with the Immunosuppressant Mycophenolic Acid

1996 • 406 citations

Ligand docking to proteins with discrete side-chain flexibility

1994 • 358 citations

The structural basis for the specificity of pyridinylimidazole inhibitors of p38 MAP kinase

1997 • 274 citations

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

1994 • 271 citations

Molecular docking towards drug discovery

1996 • 271 citations

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

1995 • 224 citations

Matching chemistry and shape in molecular docking

1993 • 205 citations

Multiple automatic base selection: protein-ligand docking based on incremental construction without manual intervention.

1997 • 191 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

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

1994 • 115 citations

Inhibition of IMPDH by Mycophenolic Acid: Dissection of Forward and Reverse Pathways Using Capillary Electrophoresis

1996 • 41 citations

Design and synthesis of novel conformationally restricted HIV protease inhibitors

1998 • 36 citations

Free Energy Grids: A Practical Qualitative Application of Free Energy Perturbation to Ligand Design Using the OWFEG Method

1999 • 32 citations

Design, synthesis, and conformational analysis of a novel series of HIV protease inhibitors

1998 • 17 citations