- Publication
- Sep 8, 2015
Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex
Siegbahn, et al. J. Inorg. Biochem., 2006, 100, 1035-1040- Publication
- Jul 20, 2015
Type II kinase inhibitors show an unexpected inhibition mode against Parkinson-s disease-linked LRRK2 mutant G2019S
Liu, et al. Biochemistry, 2013, 52, 1725-1736- 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), 1-9Case Studies
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Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
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Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
Sampson JM, et al. Journal of Molecular Biology, 2024Webinars
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Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
- Sep 18, 2024
Schrödinger デジタル創薬セミナー: Into the Clinic~計算化学がもたらす創薬プロセスの変貌~第12回
Accelerated In silico Discovery of SGR-1505: a Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-cell Malignancies
- Sep 12, 2024
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
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