Publications
Scientific Area
Topic
- (-) Remove All filter All
- Consumer Packaged Goods Apply Consumer Packaged Goods filter
- Complex Formulations Apply Complex Formulations filter
- Hit Identification and Virtual Screening Apply Hit Identification and Virtual Screening filter
- Informatics and Team Collaboration Apply Informatics and Team Collaboration filter
- Lead Optimization Apply Lead Optimization filter
- Target Validation and Structural Enablement Apply Target Validation and Structural Enablement filter
Product
- All Apply All filter
- Active Learning Applications Apply Active Learning Applications filter
- AutoQSAR Apply AutoQSAR filter
- AutoTS Apply AutoTS filter
- BioLuminate® Apply BioLuminate® filter
- (-) Remove Canvas filter Canvas
- CombiGlide Apply CombiGlide filter
- ConfGen Apply ConfGen filter
- Core Hopping Apply Core Hopping filter
- CovDock Apply CovDock filter
- Desmond Apply Desmond filter
- e-Pharmacophores Apply e-Pharmacophores filter
- Epik Apply Epik filter
- FEP+ Apply FEP+ filter
- Field-Based QSAR Apply Field-Based QSAR filter
- Glide Apply Glide filter
- IFD-MD Apply IFD-MD filter
- Induced Fit Apply Induced Fit filter
- Jaguar Apply Jaguar filter
- (-) Remove LigPrep filter LigPrep
- LiveDesign® Apply LiveDesign® filter
- Macrocycles Apply Macrocycles filter
- MacroModel Apply MacroModel filter
- Maestro Apply Maestro filter
- Membrane Permeability Apply Membrane Permeability filter
- MS CG Apply MS CG filter
- MS Combi Apply MS Combi filter
- MS Dielectric Apply MS Dielectric filter
- MS Informatics Apply MS Informatics filter
- MS Jaguar Apply MS Jaguar filter
- MS LiveDesign® Apply MS LiveDesign® filter
- MS Maestro Apply MS Maestro filter
- MS Mobility Apply MS Mobility filter
- MS Morph Apply MS Morph filter
- MS Penetrant Loading Apply MS Penetrant Loading filter
- MS Reactivity Apply MS Reactivity filter
- MS Transport Apply MS Transport filter
- OPLS4 Apply OPLS4 filter
- Phase Apply Phase filter
- PIPER Apply PIPER filter
- Prime Apply Prime filter
- PrimeX Apply PrimeX filter
- Protein-Ligand Database (PLDB) Apply Protein-Ligand Database (PLDB) filter
- Protein Preparation Wizard Apply Protein Preparation Wizard filter
- PyMOL Apply PyMOL filter
- QikProp Apply QikProp filter
- QM-Polarized Ligand Docking Apply QM-Polarized Ligand Docking filter
- QSite Apply QSite filter
- Shape Screening Apply Shape Screening filter
- (-) Remove SiteMap filter SiteMap
- WaterMap Apply WaterMap filter
· 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.
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
Small Molecule Drug Discovery
·Hole filling and library optimization: Application to commercially available fragment libraries
An, Y.; Sherman, W.; Dixon, S.L.
Bioorg. Med. Chem., 2012, 20, 5379–5387View
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.
PLoS One, 2012, 7(9), e44971View
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.
Chem. Biol. Drug Des., 2012, 80(2), 182-193View
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.
J. Phys. Chem. B, 2012, 116(23), 6952-6959View
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.
J. Comput. Aided Mol. Des., 2012, 26, 1217–1228View
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.
Molecules, 2011, 16, 3648-3662View