A knowledge-based approach for screening chemical structures within de novo molecular evolution

Journal of Chemometrics

Volumn 24, Issue 7-8, 2010, Pages 399-407

  Chu, Chunmei ^a   Alsberg, BjØrn Kåre ^a  

^a NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

Bias filter (BF); Chemical structure space; De novo design; Evolutionary algorithm (EA); Quantitative structure activity property relationship (QSAR QSPR)

Indexed keywords

BANDPASS FILTERS; DEGREES OF FREEDOM (MECHANICS); KNOWLEDGE BASED SYSTEMS; MOLECULAR BIOLOGY; MOLECULES; STRUCTURAL OPTIMIZATION; STRUCTURE (COMPOSITION);

BIAS FILTER; CHEMICAL STRUCTURE SPACE; DE NOVO DESIGN; EVOLUTIONARY ALGORITHM; KNOWLEDGE-BASED APPROACH; MOLECULAR EVOLUTION; PROPERTY; QSAR/QSPR; QUANTITATIVE STRUCTURE ACTIVITY; QUANTITATIVE STRUCTURE-ACTIVITY/PROPERTY RELATIONSHIP (QSAR/QSPR);

EVOLUTIONARY ALGORITHMS;

EID: 77957048382     PISSN: 08869383     EISSN: 1099128X     Source Type: Journal    
DOI: 10.1002/cem.1283     Document Type: Article

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