Publications
Scientific Area
Topic
- (-) Remove All filter All
- Consumer Packaged Goods Apply Consumer Packaged Goods 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
- 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 Combi Apply MS Combi filter
- MS Jaguar Apply MS Jaguar filter
- MS Maestro Apply MS Maestro 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
·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
Small Molecule Drug Discovery
·Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
Sastry, M.; Lowrie, J.F.; Dixon, S.L.; Sherman, W.
J. Chem. Inf. Model., 2010, 50, 771-784View
Small Molecule Drug Discovery
·Analysis and Comparison of 2D Fingerprints: Insights into Database Screening Performance Using Eight Fingerprint Methods
Duan, J.; Dixon, S.L.; Lowrie, J.F.; Sherman, W.
J. Molec. Graph. Model., 2010, 29, 157-170View
Small Molecule Drug Discovery
·Identifying and characterizing binding sites and assessing druggability
Halgren, T.
J. Chem. Inf. Model., 2009, 49, 377–389View
Small Molecule Drug Discovery
Driving forces for ligand migration in the leucine transporter
Jorgensen, A. M.; Topiol, S.
Chem. Biol. Drug Des, 2008, 72, 265-272View
Small Molecule Drug Discovery
Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance to tool selection?
Good, A.C; Oprea, T. I.
J. Comput. Aided Mol. Des., 2008, 22, 169-178View
Small Molecule Drug Discovery
Computational Validation of the Importance of Absolute Stereochemistry in Virtual Screening
Brooks, W.; Daniel, K.; Sung, S.; Guida, W.
J. Chem. Inf. Model, 2008, 48, 639-645View