Cluster analysis of the DrugBank chemical space using molecular quantum numbers

Bioorganic and Medicinal Chemistry

Volumn 20, Issue 18, 2012, Pages 5372-5378

  Awale, Mahendra ^a   Reymond, Jean Louis ^a  

^a UNIVERSITY OF BERN   (Switzerland)

Author keywords

Chemical space; Cheminformatics; Clustering; Descriptors; DrugBank; Fingerprints; Virtual screening

Indexed keywords

AFFINITY PROPAGATION; ARTICLE; CLUSTER ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; COMPUTER PROGRAM; DATA BASE; DRUG ACTIVITY; DRUGBANK; MATHEMATICAL ANALYSIS; MOLECULAR BIOLOGY; MOLECULAR QUANTUM NUMBER; PRINCIPAL COMPONENT ANALYSIS; QUANTUM CHEMISTRY; RECEIVER OPERATING CHARACTERISTIC; STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS;

CLUSTER ANALYSIS; DATABASES, PHARMACEUTICAL; MOLECULAR STRUCTURE; PHARMACEUTICAL PREPARATIONS; QUANTUM THEORY;

EID: 84866240584     PISSN: 09680896     EISSN: 14643391     Source Type: Journal    
DOI: 10.1016/j.bmc.2012.03.017     Document Type: Article

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