A novel workflow for the inverse QSPR problem using multiobjective optimization

Journal of Computer-Aided Molecular Design

Volumn 20, Issue 5, 2006, Pages 333-341

  Brown, Nathan ^a,c   McKay, Ben ^a   Gasteiger, Johann ^b  

^a Avantium Technologies BV   (Netherlands)

^b UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^c NOVARTIS PHARMA AG   (Switzerland)

Author keywords

Denovo design; Genetic algorithms; Inverse QSPR problem; Partial least squares regression; QSAR

Indexed keywords

COMPUTATIONAL CHEMISTRY; DESIGN; INVERSE PROBLEMS; LEAST SQUARES APPROXIMATIONS; MULTIOBJECTIVE OPTIMIZATION; STRUCTURAL OPTIMIZATION;

CASE-STUDIES; DE NOVO DESIGN; DENOVO DESIGN; INVERSE QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP PROBLEM; MULTI-OBJECTIVES OPTIMIZATION; PARTIAL LEAST SQUARE REGRESSION; QSAR; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; WORK-FLOWS;

GENETIC ALGORITHMS;

ALGORITHM; ANALYTICAL ERROR; AQUEOUS SOLUTION; ARTICLE; CHEMICAL STRUCTURE; COMPUTER MODEL; MATHEMATICAL ANALYSIS; MATHEMATICAL COMPUTING; POLARIZATION; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE PROPERTY RELATION; REGRESSION ANALYSIS; SOLUBILITY; STRUCTURE ANALYSIS; VALIDITY;

EID: 33749563061     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-006-9063-1     Document Type: Article

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