Below are selected publications from all recent years; please check here to cite the use of Canvas
- • ö Osguthorpe, D.J.; Sherman, W.; Hagler, A.T., "Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering," Chem. Biol. Drug Des.,, 2012, 80(2), 182-193
- • ö Osguthorpe D.J.; Sherman, W.; Hagler, A.T., "Exploring protein flexibility: Incorporating structural ensembles from crystal structures and simulation into virtual screening protocols," J. Phys. Chem. B, 2012, 116(23), 6952-6959
- • ö An, Y.; Sherman, W.; Dixon, S.L., "Hole filling and library optimization: Application to commercially available fragment libraries," Bioorg. Med. Chem., 2012, 20, 5379–5387
- • ö Kalid, O.; Warshaviak, D.T.; Shechter, S.; Sherman, W.; Shacham, S.;, "Consensus Induced Fit Docking (cIFD): methodology, validation, and application to the discovery of novel Crm1 inhibitors," J. Comput-Aided Mol. Des., 2012, 26, 1217–1228
- • Guasch, L.; Ojeda, M. J.; González-Abuin, N.; Sala, E.; Cereto-Massagué, A.; Mulero, M.; Valls, C.; Pinent, M.; Ardévol, A.; Garcia-Vallvé, S.; Pujadas, G., "Identification of Novel Human Dipeptidyl Peptidase-IV Inhibitors of Natural Origin (Part I): Virtual Screening and Activity Assays," PLoS One, 2012, 7(9), e44971
- • ö Zaware, N.; LaPorte, M.G.; Farid, R.; Liu, L.; Wipf, P.; Floreancig, P.E., "Diversity-oriented synthesis of a library of substituted tetrahydropyrones using oxidative carbon-hydrogen bond activation and click chemistry," Molecules, 2011, 16, 3648-3662
- • ö Duan, J.; Dixon, S.L.; Lowrie, J.F.; Sherman, W., "Analysis and Comparison of 2D Fingerprints: Insights into Database Screening Performance Using Eight Fingerprint Methods," J. Molec. Graph. Model., 2010, 29, 157-170
- • ö Sastry, M.; Lowrie, J.F.; Dixon, S.L.; Sherman, W., "Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments," J. Chem. Inf. Model., 2010, 50, 771–784
- ö indicates papers (co)authored by Schrödinger scientist(s).