- Publication
- Jul 20, 2015
Scaffold-based pan-agonist design for the PPAR’, PPAR’ and PPAR’ receptors
Zhang L.S.; Wang S.Q.; Xu W.R.; Wang R.L.; Wang J.F., PLos ONE, 2012, 7(10), DOI: 10.1371/journal.pone.0048453- Publication
- Jul 20, 2015
Design Potential Selective Inhibitors for Treating Cancer by Targeting the Src Homology 2 (SH2) Domain-Containing Phosphatase 2 (Shp2) with Core Hopping Approach
Duan Y.Q.; Ma Y.; Wang X.J.; Jin Y.Y.; Wang R.L.; Dong W.L.; Xu W.R.; Kong D.X.; Wang S.Q., Protein Pept. Lett., 2014, (21)6, 556-563(8)- Publication
- Jul 17, 2015
Structure tuning of pyrazolylpyrrole derivatives as ERK inhibitors utilizing dual tools; 3D-QSAR and side-chain hopping
Kim MH, et al. Bioorg Med Chem Lett, 2011, 21(16), 4900-4- Publication
- Jul 17, 2015
Structure based inhibitor design targeting glycogen phosphorylase B. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-‘-d-glucopyranosylamines
Parmenopoulou V et al., Bioorg Med Chem, 2014, 22(17), 4810-25- 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
Sequence Selectivity of Macrolide-Induced Translational Attenuation
Davis, et al. PNAS, 2014, 111(43), 15379-15384- 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, 1531-1542- Publication
- May 1, 2015
Additional disulfide bonds in insulin: Prediction, recombinant expression, receptor binding affinity, and stability
Vinther, et al. Protein Sci, 2015, 24(5), 779-88- Publication
- Feb 15, 2015
Computational Tool for Fast In silico Evaluation of hERG K+ Channel Affinity
Chemi, et al. Front. Chem., 2017, 5 (7), 1-9- Publication
- Feb 15, 2015
Exploring Clotrimazole-based Pharmacophore: 3D-QSAR Studies and Synthesis of Novel Antiplasmodial Agents
Brogi, et al. Bioorganic & Medicinal Chemistry Letters, 2015, 25 (22), 5412-5418Latest insights from Extrapolations blog
Training & Resources
Online certification courses
Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources