Epik Selected Publications
Selected publications, all recent years:
Caporuscio, F.; Rastelli, G.; Imbriano, C.; Del Rio, A., “Structure-based design of potent aromatase inhibitors by high-throughput docking,” J. Med. Chem., 2011, 54, 4006-4017.
Park, M.; Gao, C.; Stern, H.A., "Estimating binding affinities by docking/scoring methods using variable protonation states," Proteins, 2011, 79, 304-314.
ö Greenwood, J. R.; Calkins, D.; Sullivan, A. P.; Shelley, J. C. "Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution," J. Comput. Aided Mol. Des., 2010, 24, 591-604.
ö Shelley, J.C.; Cholleti, A.; Frye, L; Greenwood, J.R.; Timlin, M.R.; Uchimaya, M. "Epik: a software program for pKa prediction and protonation state generation for drug-like molecules," J. Comp.-Aided Mol. Design 2007, 21, 681-691.
