Using consensus-shape clustering to identify promiscuous ligands and protein targets and to choose the right query for shape-based virtual screening

Journal of Chemical Information and Modeling

Volumn 51, Issue 6, 2011, Pages 1233-1248

  Pérez Nueno, Violeta I ^a   Ritchie, David W ^a  

^a LORIA   (France)

Author keywords

[No Author keywords available]

Indexed keywords

HARMONIC ANALYSIS; PROTEINS;

CLUSTERING APPROACH; DOCKING CALCULATIONS; ENRICHMENT FACTORS; PERFORMANCE METRICS; PHARMACEUTICAL COMPANY; RECEIVER OPERATOR CHARACTERISTICS; SCREENING PERFORMANCE; SPHERICAL HARMONICS;

LIGANDS;

LIGAND; PROTEIN;

AREA UNDER THE CURVE; ARTICLE; BINDING SITE; CLUSTER ANALYSIS; COMPUTER INTERFACE; DRUG SCREENING; ENZYME SPECIFICITY; METABOLISM; METHODOLOGY; PROTEIN BINDING; REPRODUCIBILITY;

AREA UNDER CURVE; BINDING SITES; CLUSTER ANALYSIS; DRUG EVALUATION, PRECLINICAL; LIGANDS; PROTEIN BINDING; PROTEINS; REPRODUCIBILITY OF RESULTS; SUBSTRATE SPECIFICITY; USER-COMPUTER INTERFACE;

EID: 79959768770     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100492r     Document Type: Article

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