RosettaLigand Docking with Full Ligand and Receptor Flexibility

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

Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects

Woody Sherman, Tyler Day, Matthew P. Jacobson et al. · Journal of Medicinal Chemistry · 2005 · 2K citations

Pharmacy, Medicinal Chemistry, Computational Chemistry +16

A Critical Assessment of Docking Programs and Scoring Functions

Gregory L. Warren, C. Webster Andrews, Anna‐Maria Capelli et al. · Journal of Medicinal Chemistry · 2005 · 1.7K citations

Pharmacy, Medicinal Chemistry, Pharmacology +17

Design of a Novel Globular Protein Fold with Atomic-Level Accuracy

Brian Kuhlman, Gautam Dantas, Gregory C. Ireton et al. · Science · 2003 · 1.7K citations

Life Sciences, Biochemistry, Bioinformatics +15

Kemp elimination catalysts by computational enzyme design

Daniela Röthlisberger, Olga Khersonsky, Andrew M. Wollacott et al. · Nature · 2008 · 1.3K citations

Engineering, Chemical Engineering, Chemistry +14