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· publication by Schrödinger author
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
Identification of Novel Fluorescent Probes Preventing PrPSc Replication in Prion Diseases
Zaccagnini, L.; Brogi, S.; Brindisi, M.; Gemma, S.; Chemi, G.; Legname, G.; Campiani, G.; Butini, S.
European Journal of Medicinal Chemistry, 2017, 127 (15), 859–873View
Small Molecule Drug Discovery
Computational Tool for Fast In silico Evaluation of hERG K+ Channel Affinity
Chemi, G.; Gemma S.; Campiani, G.; Brogi, S.; Butini, S.; Brindisi, M.
Front. Chem. , 2017, 5 (7), 1-9View
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
·Automated Protocol for Large-Scale Modeling of Gene Expression Data
Hall, M.L.; Calkins, D.; Sherman, W.B.
J. Chem. Inf. Model., 2016, 56 (11), 2216–2224View
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
Discovery and Structure Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Dighe, S.N.; Deora,G.S.; Mora, E.; Nachon, F.; Chan, S.; Parat, M.; Brazzolotto, X.; Ross, B.P.
J. Med. Chem., 2016, 59, 7683−7689View
Small Molecule Drug Discovery
Exploring Clotrimazole-based Pharmacophore: 3D-QSAR Studies and Synthesis of Novel Antiplasmodial Agents
Brogi, S.; Brindisi, M.; Joshi, B.P.; Coccone, S.S.; Parapini, S.; Basilico, N.; Novellino, E.; Campiani, G.; Gemma, S.; Butini, S.
Bioorganic & Medicinal Chemistry Letters, 2015, 25 (22), 5412–5418View
Small Molecule Drug Discovery
A Comprehensive Ligand Based Mapping of the σ2 Receptor Binding Pocket
Rhoades, D.J., Kinder, D.H., Mahfouz, T.M.
Med Chem., 2014, 10(1), 98 - 121View
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