How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space

Journal of Chemical Information and Modeling

Volumn 54, Issue 1, 2014, Pages 230-242

  Koutsoukas, Alexios ^a   Paricharak, Shardul ^a,b   Galloway, Warren R J D ^a   Spring, David R ^a   Ijzerman, Adriaan P ^b   Glen, Robert C ^a   Marcus, David ^a   Bender, Andreas ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b LEIDEN UNIVERSITY   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

LIBRARIES; PHARMACODYNAMICS; PHYSICOCHEMICAL PROPERTIES;

BIOLOGICAL SCREENING; COMPARATIVE ANALYSIS; COMPOUND SELECTION; CONNECTIVITY MATRIX; DIVERSITY SELECTION; INITIAL POPULATION; MOLECULAR DESCRIPTORS; MOMENTS OF INERTIA;

BIOACTIVITY;

ALGORITHM; BAYES THEOREM; BIOLOGY; CHEMICAL DATABASE; CHEMICAL MODEL; CHEMICAL STRUCTURE; COMPARATIVE STUDY; COMPUTER SIMULATION; DRUG DATABASE; DRUG DEVELOPMENT; DRUG SCREENING; HUMAN; PRINCIPAL COMPONENT ANALYSIS; PROCEDURES; STATISTICS AND NUMERICAL DATA;

ALGORITHMS; BAYES THEOREM; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; DATABASES, CHEMICAL; DATABASES, PHARMACEUTICAL; DRUG DISCOVERY; DRUG EVALUATION, PRECLINICAL; HUMANS; MODELS, CHEMICAL; MOLECULAR STRUCTURE; PRINCIPAL COMPONENT ANALYSIS;

EID: 84893382950     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci400469u     Document Type: Article

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