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· publication by Schrödinger author
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.
Small Molecule Drug Discovery
·Kernel-based partial least squares: Application to fingerprint-based QSAR with model visualization
An, Y.; Sherman, W.; Dixon, S.L.
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.
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.
Small Molecule Drug Discovery
·Improved docking of polypeptides with Glide
Tubert-Brohman, I.; Sherman, W.; Repasky, M.; Beuming, T.
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
Small Molecule Drug Discovery
·Hole filling and library optimization: Application to commercially available fragment libraries
An, Y.; Sherman, W.; Dixon, S.L.
Small Molecule Drug Discovery
Identification of novel human dipeptidyl peptidase-IV inhibitors of natural origin (part I): Virtual screening and activity assays
Guasch, L.; Ojeda, M. J.; González-Abuin, N.; Sala, E.; Cereto-Massagué, A.; Mulero, M.; Valls, C.; Pinent, M.; Ardévol, A.; Garcia-Vallvé, S.; Pujadas, G.
Small Molecule Drug Discovery
·Generation of receptor structural ensembles for virtual screening using binding site shape analysis and clustering
Osguthorpe, D.J.; Sherman, W.; Hagler, A.T.
Small Molecule Drug Discovery
·Exploring protein flexibility: Incorporating structural ensembles from crystal structures and simulation into virtual screening protocols
Osguthorpe D.J.; Sherman, W.; Hagler, A.T.
Biologics Drug Discovery
·Consensus Induced Fit Docking (cIFD): Methodology, validation, and application to the discovery of novel Crm1 inhibitors
Kalid, O.; Warshaviak, D.T.; Shechter, S.; Sherman, W.; Shacham, S.
Small Molecule Drug Discovery
·Diversity-oriented synthesis of a library of substituted tetrahydropyrones using oxidative carbon-hydrogen bond activation and click chemistry
Zaware, N.; LaPorte, M.G.; Farid, R.; Liu, L.; Wipf, P.; Floreancig, P.E.