Extraction of discontinuous structure-activity relationships from compound data sets through particle swarm optimization

Journal of Chemical Information and Modeling

Volumn 51, Issue 7, 2011, Pages 1545-1551

  Namasivayam, Vigneshwaran ^a   Iyer, Preeti ^a   Bajorath, Jürgen ^a  

^a UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ENGINEERING; CHEMISTRY;

CHARACTERIZATION OF STRUCTURE; GRAPHICAL ANALYSIS; LARGE DATASETS; NUMERICAL OPTIMIZATIONS; PRIORITIZATION; SCORING FUNCTIONS; STRUCTURE ACTIVITY RELATIONSHIPS; UNSOLVED PROBLEMS;

PARTICLE SWARM OPTIMIZATION (PSO);

ENZYME INHIBITOR;

ANIMAL; ARTICLE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; HUMAN; MOLECULAR LIBRARY; STRUCTURE ACTIVITY RELATION;

ANIMALS; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; ENZYME INHIBITORS; HUMANS; MOLECULAR STRUCTURE; SMALL MOLECULE LIBRARIES; STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 79960730936     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2001692     Document Type: Article

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