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· publication by Schrödinger author
·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
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
·A Computational Approach to Enzyme Design: Predicting ω-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Sirin, S.; Kumar, R.; Martinez, C.; Karmilowicz, M.J.; Ghosh, P.; Abramov, Y.A.; Martin, V.; Sherman, W.
J. Chem. Inf. Model., 2014, 54(8), 2334-2346View
Biologics Drug Discovery
·Mechanistic and Computational Studies of the Reductive Half-Reaction of Tyrosine to Phenylalanine Active Site Variants of d-Arginine Dehydrogenase
Gannavaram, S.; Sirin, S.; Sherman, W.; Gadda, G.
Biochemistry, 2014, 53(41), 6574-6583View
Biologics 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
·Kernel-based partial least squares: Application to fingerprint-based QSAR with model visualization
An, Y.; Sherman, W.; Dixon, S.L.
J. Chem. Inf. Model., 2013, 53(9), 2312-2321View
Small Molecule Drug Discovery
·Lead optimization mapper: Automating free energy calculations for lead optimization
Liu, S.; Wu, Y.; Lin, T.; Abel, R.; Redmann, J.P.; Summa, C.M.; Jaber, V.R.; Lim, N.M.; Mobley, D.L.
J. Comput. Aided Mol. Des., 2013, 27(9), 755-770View
Small Molecule Drug Discovery
Fragment-based hit identification: Thinking in 3D
Morley, A.D.; Pugliese, A.; Birchall, K.; Bower, J.; Brennan, P.; Brown, N.; Chapman, T.; Drysdale, M.; Gilbert, I.H.; Hoelder, S.; Jordan, A.; Ley, S.V.; Merritt, A.; Miller, D.; Swarbrick, M.E.; Wyatt, P.G.
Drug Discov Today, 2013, 18(23-24), 1221-1227View
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