- Publication
- Sep 8, 2015
Substitution of Aminomethyl at the Meta-Position Enhances the Inactivation of O(6)-Alkylguanine-DNA Alkyltransferase by O(6)-Benzylguanine
Pauly, et al. J. Med. Chem., 2008, 51, 7144-7153- Publication
- Sep 8, 2015
Docking Study Yields Four Novel Inhibitors of the Protooncogene Pim-1 Kinase
Pierce, et al. J. Med. Chem., 2008, 51, 1972-1975- Publication
- Sep 8, 2015
Exploring protein flexibility: Incorporating structural ensembles from crystal structures and simulation into virtual screening protocols
Osguthorpe D.J.; Sherman, et al. J. Phys. Chem. B, 2012, 116(23), 6952-6959- Publication
- Sep 8, 2015
IDSite: An Accurate Approach to Predict P450-Mediated Drug Metabolism
Li, et al. J. Chem. Theory Comput., 2011, 7, 3829-3845- Publication
- Sep 8, 2015
Docking performance of the Glide program as evaluated on the Astex and DUD datasets: A complete set of Glide SP results and selected results for a new scoring function integrating WaterMap and Glide
Repasky, et al. J. Comput-Aided’Mol. Des., 2012, 26, 787-799- Publication
- Sep 8, 2015
Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering
Osguthorpe, et al. Chem. Biol. Drug Des., 2012, 80(2), 182-193- Publication
- Jul 17, 2015
Consensus Induced Fit Docking (cIFD): Methodology, validation, and application to the discovery of novel Crm1 inhibitors
Kalid, et al. J. Comput. Aided Mol. Des., 2012, 26, 1217-1228- Publication
- Jul 17, 2015
Improved docking of polypeptides with Glide
Tubert-Brohman, et al. J. Chem. Inf. Model., 2013, 53(7), 1689-1699- Publication
- Jul 17, 2015
Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, et al. J. Chem. Inf. Model., 2013, 53, 1531-1542Latest insights from Extrapolations blog
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