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

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

1984 • 4,553 citations

A geometric approach to macromolecule-ligand interactions

1982 • 2,146 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

1994 • 975 citations

Calculation of the total electrostatic energy of a macromolecular system: Solvation energies, binding energies, and conformational analysis

1988 • 829 citations

Molecular docking using shape descriptors

1992 • 420 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

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

1993 • 265 citations

Docking flexible ligands to macromolecular receptors by molecular shape

1986 • 241 citations

Conformational analysis of flexible ligands in macromolecular receptor sites

1992 • 211 citations

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

1994 • 129 citations

Molecular recognition using a binary genetic search algorithm

1993 • 89 citations

Time-efficient docking of flexible ligands into active sites of proteins.

1995 • 37 citations