Integration of ligand- and target-based virtual screening for the discovery of cruzain inhibitors

Molecular Informatics

Volumn 30, Issue 6-7, 2011, Pages 565-578

  Wiggers, H J ^a,b   Rocha, J R ^b   Cheleski, J ^b   Montanari, C A ^a,b  

^a FEDERAL UNIVERSITY OF SÃO CARLOS   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Chagas disease; Combined virtual screening; Consensus scoring; Docking; Ligand based methodologies; QSAR; Similarity search; SMARTS

Indexed keywords

COMPUTATIONAL CHEMISTRY; DATABASE SYSTEMS; DIAGNOSIS;

CHAGAS DISEASE; COMBINED VIRTUAL SCREENING; CONSENSUS SCORING; CRUZAIN; DOCKING; LIGAND-BASED METHODOLOGY; QSAR; SIMILARITY SEARCH; SMARTS; VIRTUAL SCREENING;

LIGANDS;

CRUZAIN INHIBITOR; CRUZIPAIN; ENZYME INHIBITOR; K 11777; UNCLASSIFIED DRUG;

ARTICLE; DRUG STRUCTURE; PRIORITY JOURNAL; PROTEIN STRUCTURE; QUANTITATIVE ANALYSIS; STRUCTURE ACTIVITY RELATION;

EID: 79960587603     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201000146     Document Type: Article

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