Molecular surface recognition: determination of geometric fit between proteins and their ligands by correlation techniques.

Classical Mechanics

1951 • 10,303 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

The Fourier integral and its applications

1962 • 1,679 citations

Automated docking of substrates to proteins by simulated annealing

1990 • 1,193 citations

The crystal structure of human deoxyhaemoglobin at 1.74 Å resolution

1984 • 738 citations

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

1983 • 580 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

Structure of tyrosyl-tRNA synthetase refined at 2.3 Å resolution

1989 • 375 citations

Binding of a reduced peptide inhibitor to the aspartic proteinase from Rhizopus chinensis: implications for a mechanism of action.

1987 • 305 citations

Antigenic determinants in proteins coincide with surface regions accessible to large probes (antibody domains).

1986 • 302 citations

Protein docking and complementarity

1991 • 297 citations

The structure of horse methaemoglobin at 2.0 Å resolution

1977 • 288 citations

Computer analysis of protein-protein interaction

1978 • 270 citations

Comparison of two highly refined structures of bovine pancreatic trypsin inhibitor

1987 • 210 citations

Shape complementarity at the hemoglobin α₁β₁ subunit interface

1986 • 206 citations

Structure and refinement at 1.8 Å resolution of the aspartic proteinase from Rhizopus chinensis

1987 • 186 citations

Macromolecular shape and surface maps by solvent exclusion.

1978 • 172 citations

Automated site-directed drug design : the formation of molecular templates in primary structure generation

1989 • 70 citations

Molecular cartography of globular proteins with application to antigenic sites

1986 • 65 citations

Distance-constrained molecular docking by simulated annealing

1990 • 61 citations

Investigating protein-protein interaction surfaces using a reduced stereochemical and electrostatic model

1989 • 47 citations

A new approach to the problem of docking two molecules: The ellipsoid algorithm

1987 • 43 citations

Protein-protein recognition: Method of finding complementary surfaces of interacting proteins

1984 • 26 citations

Molecular cartography of proteins: surface relief analysis of the calf eye lens protein gamma-crystallin

1989 • 16 citations

Searching for interacting surfaces of proteins—the improved method

1985 • 7 citations