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

Genetic algorithms in search, optimization, and machine learning

Choice Reviews Online · 1989 · 49.3K citations

Artificial Intelligence, Search Optimization, Computational Science +12

<i>Molecular Theory of Gases and Liquids</i>

Joseph O. Hirschfelder, C. F. Curtiss, R. Byron Bird · Physics Today · 1955 · 11.4K citations

Engineering, Kinetic Theory, Physics +8

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

Structural Bioinformatics, Biomolecular Structure Prediction, Protein Folding +13

Validation of the general purpose tripos 5.2 force field

Matthew Clark, Richard D. Cramer, N. Van Opdenbosch · Journal of Computational Chemistry · 1989 · 2.8K citations

Engineering, Computational Chemistry, Verification And Validation +18

A geometric approach to macromolecule-ligand interactions

Irwin D. Kuntz, Jeffrey M. Blaney, Stuart J. Oatley et al. · Journal of Molecular Biology · 1982 · 2.2K citations

Medicine, Computational Chemistry, Molecular Docking +3