Similarity coefficients for binary chemoinformatics data: Overview and extended comparison using simulated and real data sets

Journal of Chemical Information and Modeling

Volumn 52, Issue 11, 2012, Pages 2884-2901

  Todeschini, Roberto ^a   Consonni, Viviana ^a   Xiang, Hua ^b   Holliday, John ^b   Buscema, Massimo ^c,d   Willett, Peter ^b  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b UNIVERSITY OF SHEFFIELD   (United Kingdom)

^c Research Center of Sciences of Communication   (Italy)

^d UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERING; CHEMISTRY;

BINARY FINGERPRINTS; CHEMICAL DATA SET; CHEMOINFORMATICS; CORRELATION ANALYSIS; DESCRIPTIVE STATISTICS; MULTI-DIMENSIONAL SCALING; SIMILARITY COEFFICIENTS; VIRTUAL SCREENING;

CHEMICAL ANALYSIS;

ENZYME INHIBITOR; PROTEIN; SEROTONIN ANTAGONIST;

ALGORITHM; ARTICLE; CHEMICAL DATABASE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; DRUG ANTAGONISM; DRUG DEVELOPMENT; STRUCTURE ACTIVITY RELATION;

ALGORITHMS; COMPUTER SIMULATION; DATABASES, CHEMICAL; DRUG DISCOVERY; ENZYME INHIBITORS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PROTEINS; SEROTONIN ANTAGONISTS; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84870022937     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300261r     Document Type: Article

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