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· publication by Schrödinger author
ePharmaLib: A Versatile Library of e-Pharmacophores to Address Small-Molecule (Poly-)Pharmacology
Aurélien F. A. Moumbock, Jianyu Li, Hoai T. T. Tran, Rahel Hinkelmann, Evelyn Lamy, Henning J. Jessen, and Stefan Günther
JCIM, 2022, 61(7), 3659-3666View
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
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
·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
Small Molecule Drug Discovery
Multiple e-pharmacophore modeling combined with high-throughput virtual screening and docking to identify potential inhibitors of β-Secretase(BACE1)
Palakurti, R.; Sriram, D.; Yogeeswari, P.; Vadrevu, R.
Mol. Inf., 2013, 32, 385-398View
Small Molecule Drug Discovery
Pharmacophore Mapping and Electronic Feature Analysis for a Series of Nitroaromatic Compounds with Antitubercular Activity
Tawari, N. R.; Degani, M. S.
J. Comput. Chem., 2010, 31, 739–751View