Evaluation of PMF Scoring in Docking Weak Ligands to the FK506 Binding Protein

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

1997 • 9,861 citations

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

1997 • 6,184 citations

A new force field for molecular mechanical simulation of nucleic acids and proteins

1984 • 4,553 citations

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

1986 • 3,388 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

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Discovering High-Affinity Ligands for Proteins: SAR by NMR

1996 • 1,986 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

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

1994 • 1,154 citations

Applications of Combinatorial Technologies to Drug Discovery. 1. Background and Peptide Combinatorial Libraries

1994 • 1,130 citations

Applications of Combinatorial Technologies to Drug Discovery. 2. Combinatorial Organic Synthesis, Library Screening Strategies, and Future Directions

1994 • 1,126 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

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

1996 • 351 citations

Flexible ligand docking using conformational ensembles

1998 • 293 citations

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

1985 • 276 citations

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

1996 • 257 citations

The Reorganization Energy of Cytochrome c Revisited

1997 • 215 citations

Carbon-hydrogen insertions in the reactions of Fischer carbene complexes with ketene acetals

1992 • 169 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

Automated flexible ligand docking method and its application for database search

1997 • 136 citations

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

1995 • 117 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

Electrostatic control of GTP and GDP binding in the oncoprotein p21ras

1996 • 55 citations