Detecting drug promiscuity using Gaussian ensemble screening

Journal of Chemical Information and Modeling

Volumn 52, Issue 8, 2012, Pages 1948-1961

  Pérez Nueno, Violeta I ^a   Venkatraman, Vishwesh ^a   Mavridis, Lazaros ^a   Ritchie, David W ^a  

^a INRIA   (France)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG PRODUCTS; FORECASTING; LIGANDS; MOLECULES; STATISTICAL METHODS;

DRUG DESIGN; DRUG REPOSITIONING; DRUG TARGETS; GAUSSIANS; PHARMACEUTICAL COMPANY; PROTEIN TARGETS; SIMILARITY SCORES; SPHERICAL HARMONICS;

GAUSSIAN DISTRIBUTION;

DRUG; LIGAND; PROTEIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CLUSTER ANALYSIS; CONFORMATION; DRUG DATABASE; DRUG SCREENING; ENZYME SPECIFICITY; METABOLISM; METHODOLOGY; NORMAL DISTRIBUTION; PHARMACOLOGY;

CLUSTER ANALYSIS; DATABASES, PHARMACEUTICAL; DRUG EVALUATION, PRECLINICAL; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NORMAL DISTRIBUTION; PHARMACEUTICAL PREPARATIONS; PHARMACOLOGY; PROTEINS; SUBSTRATE SPECIFICITY;

EID: 84865457711     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci3000979     Document Type: Article

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