Publications
Scientific Area
Topic
- (-) Remove All filter All
- 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
- Macro-pKa Apply Macro-pKa filter
- Macrocycles Apply Macrocycles filter
- MacroModel Apply MacroModel filter
- Maestro Apply Maestro filter
- Membrane Permeability Apply Membrane Permeability 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
- SiteMap Apply SiteMap filter
- WaterMap Apply WaterMap filter
· publication by Schrödinger author
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, H.; Selvaggio, G.; Pearlstein, R.A.
BioRxiv, 2020, Preprint, XXX-XXXView
Small Molecule Drug Discovery
Novel, Self-Assembling Dimeric Inhibitors of Human β Tryptase
Giardina, S.F.; Werner, D.S.; Pingle, M.; Feinberg, P.B.; Foreman, K.W.; Bergstrom, D.E.; Arnold, L.D.; Barany, F.
J. Med. Chem., 2020, 63(6), 3004–3027View
Small Molecule Drug Discovery
·High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, D. and Borrelli, K.
Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5View
Small Molecule Drug Discovery
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D.
Mol. Inf., 2018, 37, 1800004View
Small Molecule Drug Discovery
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, J.; Fourches, D.
J. Chem. Inf. Model., 2017, 57 (6), 1286–1299View
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.
J. Cheminform., 2017, 9 (13), 1-17View
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.
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
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
·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