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
- Canvas Apply Canvas filter
- 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
- (-) Remove Protein-Ligand Database (PLDB) filter Protein-Ligand Database (PLDB)
- 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
- SiteMap Apply SiteMap filter
- (-) Remove WaterMap filter WaterMap
· publication by Schrödinger author
·Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery
Cappel, D.; Sherman, W.; Beuming, T.
Small Molecule Drug Discovery
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, J.; Fourches, D.
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.
Small Molecule Drug Discovery
·Accelerating Drug Discovery Through Tight Integration of Expert Molecular Design and Predictive Scoring
Abel, R.; Mondal, S.; Masse, C.; Greenwood, J.; Harriman, G.; Ashwell, M.A.; Bhat, S.; Wester, R.; Frye, L.; Kapeller, R.; Friesner, R.A.
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.
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.
Small Molecule Drug Discovery
·Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
Lenselink, E.B.; Louvel, J.; Forti, A.F.; van Veldhoven, J.P.D.; de Vries, H.; Mulder-Krieger, T.; McRobb, F.M.; Negri, A.; Goose, J.; Abel, R.; van Vlijmen, H.W.T.; Wang, L.; Harder, E.; Sherman, W.; IJzerman, A.P.; Beuming, T.
Small Molecule Drug Discovery
·Interactions Between Hofmeister Anions and the Binding Pocket of a Protein
Fox J.M.; Kang K.; Sherman W.; Héroux A.; Sastry G.M.; Baghbanzadeh M.; Lockett .M.R.; and Whitesides G.M.
Small Molecule Drug Discovery
·Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptorβ (PDGF-Rβ) Guided by Water Thermodynamics
Horbert, R.; Pinchuk, B.; Johannes, E.; Schlosser, J.; Schmidt, D.; Cappel, D.; Totzke, F.; Schächtele, C.; Peifer, C.
Small Molecule Drug Discovery
·Chemical Basis for the Recognition of Trimethyllysine by Epigenetic Reader Proteins
Kamps, J.J.A.G.; Huang, J.; Poater, J.; Xu, C.; Pieters, B.J.G.E.; Dong, A.; Min, M.; Sherman, W.; Beuming, T.; Bickelhaupt, F.M.; Li, H.; Mecinović, J.
Small Molecule Drug Discovery
·Synthesis, biological evaluation, hydration site thermodynamics, and chemical reactivity analysis of α-keto substituted peptidomimetics for the inhibition of Plasmodium falciparum
Weldon, D.J.; Shah, F; Chittiboyina, A.G.; Sheri, A.; Chada, R.R.; Gut, J.; Rosenthal, P.J.; Shivakumar, D.; Sherman, W.; Desai, P.; Jung, J.C.; Avery, M.A.
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.