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

Journal of Chemical Information and Modeling

Volumn 56, Issue 7, 2016, Pages 1357-1372

  Melo Filho, Cleber C ^a   Dantas, Rafael F ^b   Braga, Rodolpho C ^a   Neves, Bruno J ^a   Senger, Mario R ^b   Valente, Walter C G ^b   Rezende Neto, Joao M ^b   Chaves, Willian T ^b   Muratov, Eugene N ^c,d   Paveley, Ross A ^e   Furnham, Nicholas ^e   Kamentsky, Lee ^f   Carpenter, Anne E ^f   Silva Junior, Floriano P ^b   Andrade, Carolina H ^a  

^a FEDERAL UNIVERSITY OF GOIÁS   (Brazil)

^b INSTITUTO OSWALDO CRUZ   (Brazil)

^c UNC Hamner Institute for Drug Safety Sciences   (United States)

^d ODESSA NATIONAL POLYTECHNIC UNIVERSITY   (Ukraine)

^e LONDON SCHOOL OF HYGIENE AND TROPICAL MEDICINE   (United Kingdom)

^f BROAD INSTITUTE OF MIT AND HARVARD   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DIAGNOSIS; MOLECULAR GRAPHICS; SCAFFOLDS;

EXPERIMENTAL EVALUATION; EXPERIMENTAL TESTING; HIGH ACTIVITY; NEGLECTED TROPICAL DISEASE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; SCHISTOSOMA MANSONI; THIOREDOXIN GLUTATHIONE REDUCTASE; VIRTUAL SCREENING;

COMPUTATIONAL CHEMISTRY;

ANTHELMINTIC AGENT; MULTIENZYME COMPLEX; OXIDOREDUCTASE; THIOREDOXIN GLUTATHIONE REDUCTASE;

ANIMAL; ANTAGONISTS AND INHIBITORS; CHEMISTRY; CONFORMATION; DRUG DESIGN; DRUG EFFECTS; ENZYMOLOGY; METABOLISM; MOLECULAR DOCKING; PRECLINICAL STUDY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCHISTOSOMA MANSONI;

ANIMALS; ANTHELMINTICS; DRUG DESIGN; DRUG EVALUATION, PRECLINICAL; MOLECULAR CONFORMATION; MOLECULAR DOCKING SIMULATION; MULTIENZYME COMPLEXES; NADH, NADPH OXIDOREDUCTASES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SCHISTOSOMA MANSONI;

EID: 84979521208     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/acs.jcim.6b00055     Document Type: Article

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