A Fast Flexible Docking Method using an Incremental Construction Algorithm

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

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

Life Sciences, Biochemistry, Bioinformatics +14

A solution for the best rotation to relate two sets of vectors

Wolfgang Kabsch · Acta Crystallographica Section A · 1976 · 3.2K citations

Natural Sciences, Computer Science, Algorithms +8

Analytical molecular surface calculation

Michael L. Connolly · Journal of Applied Crystallography · 1983 · 2.5K citations

Natural Sciences, Biophysics, Chemistry +17

A geometric approach to macromolecule-ligand interactions

Irwin D. Kuntz, Jeffrey M. Blaney, Stuart J. Oatley et al. · Journal of Molecular Biology · 1982 · 2.3K citations

Natural Sciences, Biophysics, Chemistry +11

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

Gareth Jones, Peter Willett, Robert C. Glen · Journal of Molecular Biology · 1995 · 1.5K citations

Pharmacy, Bioinformatics, Biomolecular Modeling +15