The use of docking-based comparative intermolecular contacts analysis to identify optimal docking conditions within glucokinase and to discover of new GK activators

Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function

Garrett M. Morris, David S. Goodsell, Robert S. Halliday et al. · Journal of Computational Chemistry · 1998 · 10.8K citations

Life Sciences, Bioinformatics, Molecular Biology +17

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

Gareth Jones, Peter Willett, Robert C. Glen et al. · Journal of Molecular Biology · 1997 · 6.7K citations

Pharmacy, Bioinformatics, Medicinal Chemistry +14

Glide:  A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening

Thomas A. Halgren, Robert B. Murphy, Richard A. Friesner et al. · Journal of Medicinal Chemistry · 2004 · 5.2K citations

Pharmacy, Bioinformatics, Medicinal Chemistry +17

Iterative partial equalization of orbital electronegativity—a rapid access to atomic charges

Johann Gasteiger, Mario Marsili · Tetrahedron · 1980 · 4.1K citations

Natural Sciences, Chemistry, Physics +10

ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

John J. Irwin, Brian K. Shoichet · Journal of Chemical Information and Modeling · 2004 · 4.1K citations · Full text

Pharmacy, Chemistry, Medicinal Chemistry +15