Automatic creation of drug candidate structures based on receptor structure. Starting point for artificial lead generation.

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

1977 • 8,627 citations

Optimization of parameters for semiempirical methods I. Method

1989 • 7,513 citations

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

1986 • 3,388 citations

812. A simple MO–LCAO method for the calculation of charge distributions in saturated organic molecules

1958 • 339 citations

Representations of molecular force fields. 3. Gauche conformational energy

1977 • 50 citations

Automated site-directed drug design: Approaches to the formation of 3D molecular graphs

1990 • 44 citations

Utilization and metabolism of methyl-sterol derivatives in the yeast mutant strain GL7

1981 • 39 citations

A method for fast energy estimation and visualization of protein-ligand interaction

1987 • 31 citations