Filtering promiscuous compounds in early drug discovery: is it a good idea?

Autor: Senger, Mario R., Fraga, Carlos A.M., Dantas, Rafael F., Silva, Floriano P., Jr.

Publikováno v: In Drug Discovery Today June 2016 21(6):868-872

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QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni

Autor: Melo-Filho, Cleber C, Dantas, Rafael F, Braga, Rodolpho C, Neves, Bruno J, Senger, Mario R, Valente, Walter CG, Rezende-Neto, João M, Chaves, Willian T, Muratov, Eugene N, Paveley, Ross A, Furnham, Nicholas, Kamentsky, Lee, Carpenter, Anne E, Silva-Junior, Floriano P, Andrade, Carolina H

Schistosomiasis is a neglected tropical disease that affects millions of people worldwide. Thioredoxin glutathione reductase of Schistosoma mansoni (SmTGR) is a validated drug target that plays a crucial role in the redox homeostasis of the parasite.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::439c001032e4dec09ed8ce2fee22f864
https://researchonline.lshtm.ac.uk/id/eprint/2551443/1/FMC-LABMOL-LABECFAR-final-submited.docx

Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening

Autor: Lima, Elid F. C., Valente, Walter C. G., Rezende-Neto, João M., Furnham, Nicholas, De Almeida, Ana C. M., Silva-Junior, Floriano P., Senger, Mario R., Carpenter, Anne E., Melo-Filho, Cleber C., Paveley, Ross, Muratov, Eugene, Dantas, Rafael F., Braga, Rodolpho C., Neves, Bruno J., Kamentsky, Lee, Andrade, Carolina Horta

Schistosomiasis is a debilitating neglected tropical disease, caused by flatworms of Schistosoma genus. The treatment relies on a single drug, praziquantel (PZQ), making the discovery of new compounds extremely urgent. In this work, we integrated QSA

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::fd996dadcce0526078bd1f8227a42b7e

QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni.

Autor: Melo-Filho CC; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goias , Rua 240, Qd.87, Goiania, GO 74605-510, Brazil., Dantas RF; Laboratory of Experimental and Computational Biochemistry of Drugs, Oswaldo Cruz Institute , Av. Brasil, 4365, Rio de Janeiro, RJ 21040-900, Brazil., Braga RC; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goias , Rua 240, Qd.87, Goiania, GO 74605-510, Brazil., Neves BJ; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goias , Rua 240, Qd.87, Goiania, GO 74605-510, Brazil., Senger MR; Laboratory of Experimental and Computational Biochemistry of Drugs, Oswaldo Cruz Institute , Av. Brasil, 4365, Rio de Janeiro, RJ 21040-900, Brazil., Valente WC; Laboratory of Experimental and Computational Biochemistry of Drugs, Oswaldo Cruz Institute , Av. Brasil, 4365, Rio de Janeiro, RJ 21040-900, Brazil., Rezende-Neto JM; Laboratory of Experimental and Computational Biochemistry of Drugs, Oswaldo Cruz Institute , Av. Brasil, 4365, Rio de Janeiro, RJ 21040-900, Brazil., Chaves WT; Laboratory of Experimental and Computational Biochemistry of Drugs, Oswaldo Cruz Institute , Av. Brasil, 4365, Rio de Janeiro, RJ 21040-900, Brazil., Muratov EN; Laboratory for Molecular Modeling, Division of Chemical Biology and Medicinal Chemistry, Eshelman School of Pharmacy, University of North Carolina , Chapel Hill, North Carolina 27599, United States.; Department of Chemical Technology, Odessa National Polytechnic University , 1. Shevchenko Ave., Odessa, 65000, Ukraine., Paveley RA; Department of Pathogen Molecular Biology & Department of Infection and Immunity, London School of Hygiene and Tropical Medicine , London WC1E 7HT, United Kingdom., Furnham N; Department of Pathogen Molecular Biology & Department of Infection and Immunity, London School of Hygiene and Tropical Medicine , London WC1E 7HT, United Kingdom., Kamentsky L; Imaging Platform, Broad Institute of Massachusetts Institute of Technology and Harvard , Cambridge, Massachusetts 02142, United States., Carpenter AE; Imaging Platform, Broad Institute of Massachusetts Institute of Technology and Harvard , Cambridge, Massachusetts 02142, United States., Silva-Junior FP; Laboratory of Experimental and Computational Biochemistry of Drugs, Oswaldo Cruz Institute , Av. Brasil, 4365, Rio de Janeiro, RJ 21040-900, Brazil., Andrade CH; LabMol-Laboratory for Molecular Modeling and Drug Design, Faculty of Pharmacy, Federal University of Goias , Rua 240, Qd.87, Goiania, GO 74605-510, Brazil.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2016 Jul 25; Vol. 56 (7), pp. 1357-72. Date of Electronic Publication: 2016 Jun 16.