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· publication by Schrödinger author
Benchmarking Commercial Conformer Ensemble Generators
Friedrich, N.; de Bruyn Kops, C.; Flachsenberg F.; Sommer, K.; Rarey, M.; Kirchmair, J.
J. Chem. Inf. Model., 2017, Article ASAP, DOI: 10.1021/acs.jcim.7b00505View
Small Molecule Drug Discovery
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, J.; Fourches, D.
J. Chem. Inf. Model., 2017, 57 (6), 1286–1299View
Small Molecule Drug Discovery
Adverse Drug Reactions Triggered by the Common HLA-B*57:01 Variant: A Molecular Docking Study
Van Den Driessche, G.; Fourches, D.
J. Cheminform., 2017, 9 (13), 1-17View
Small Molecule Drug Discovery
·Relative Binding Free Energy Calculations Applied to Protein Homology Models
Cappel, D.; Hall, M.L.; Lenselink, E.B.; Beuming, T.; Qi, J.; Bradner, J.; Sherman, W.
J. Chem. Inf. Model., 2016, 56 (12), 2388–2400View
Small Molecule Drug Discovery
·AutoQSAR: An Automated Machine Learning Tool for Best-Practice QSAR Modeling
Dixon, S.L.; Duan, J.; Smith, E.; Von Bargen, C.D.; Sherman, W.; Repasky, M.P.
Future Med. Chem., 2016, 8 (15), 1825-1839View
Small Molecule Drug Discovery
·Exploring Conformational Search Protocols for Ligand-based Virtual Screening and 3-D QSAR Modeling
Cappel, D.; Dixon, S.L.; Sherman, W.; Duan, J.
J. Comput. Aided Mol. Des., 2015, 29(2), 165-182View
Small Molecule Drug Discovery
Optimization, Pharmacophore Modeling and 3D-QSAR Studies of Sipholanes as Breast Cancer Migration and Proliferation Inhibitors
Foudah, A.I.; Sallam, A.A.; Akl, M.R.; El Sayed, K.A.
Eur. J. Med. Chem., 2014, 73, 310-324View
Small Molecule Drug Discovery
The marine-derived sipholenol A-4-O-3′,4′-dichlorobenzoate inhibits breast cancer growth and motility in vitro and in vivo through the suppression of Brk and FAK signaling
Akl, M.R.; Foudah, A.I.; Ebrahim, H.Y.; Meyer, S.A.; El Sayed, K.A.
Mar. Drugs, 2014, 12(4), 2282-2304View
Small Molecule Drug Discovery
Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
Chatterjee, A.; Cutler, S.J.; Doerksen, R.J.; Khan, I.A.; Williamson, J.S.
Bioorg. Med. Chem., 2014, 22, 6409-6421View
Small Molecule Drug Discovery
Bioguided discovery and pharmacophore modeling of the mycotoxic indole diterpene alkaloids penitrems as breast cancer proliferation, migration, and invasion inhibitors
Sallam, A.A.; Houssen, W.E.; Gissendanner, C.R.; Orabi, K.Y.; Foudah, A.I.; El Sayed, K.A.
Med. Chem. Commun., 2013, 4, 1360-1369View
Small Molecule Drug Discovery
·Improved docking of polypeptides with Glide
Tubert-Brohman, I.; Sherman, W.; Repasky, M.; Beuming, T.
J. Chem. Inf. Model., 2013, 53(7), 1689-1699View
Small Molecule Drug Discovery
·Boosting virtual screening enrichments with data fusion: Coalescing hits from two-dimensional fingerprints, shape, and docking
Sastry, G.M.; Inakollu, V.S.; Sherman, W
J. Chem. Inf. Model., 2013, 53, 1531-1542View