Below are selected publications from all recent years; please check here to cite the use of Epik
- • ö Leung, S.S.F.; Mijalkovic, J.; Borrelli, K.; Jacobson, M.P., "Testing Physical Models of Passive Membrane Permeation," J. Chem. Inf. Model., 2012, 52(6), 1621-1636
- • Rafi, S.B.; Hearn, B.R.; Vedantham, P.; Jacobson, M.P.; Renslo, A.R., "Predicting and improving the membrane permeability of peptidic small molecules," J. Med. Chem., 2012, 55(7), 3163-3169
- • 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
- ö indicates papers (co)authored by Schrödinger scientist(s).