Melting point prediction employing k-nearest neighbor algorithms and genetic parameter optimization

Journal of Chemical Information and Modeling

Volumn 46, Issue 6, 2006, Pages 2412-2422

  Nigsch, Florian ^a   Bender, Andreas ^a,b   Van Buuren, Bernd ^c   Tissen, Jos ^c   Nigsch, Eduard ^d   Mitchell, John B O ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b NOVARTIS INSTITUTES FOR BIOMEDICAL RESEARCH   (United States)

^c UNILEVER RESEARCH VLAARDINGEN   (Netherlands)

^d VIENNA UNIVERSITY OF TECHNOLOGY   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DATABASE SYSTEMS; DRUG PRODUCTS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; OPTIMIZATION; PARAMETER ESTIMATION;

CHEMICAL SPACES; GENETIC PARAMETER OPTIMIZATION; MELTING POINTS; ORGANIC MOLECULES;

GENETIC ALGORITHMS;

ALGORITHM; ARTICLE; ARTIFICIAL NEURAL NETWORK; AUTOMATED PATTERN RECOGNITION; BIOLOGICAL MODEL; CHEMICAL MODEL; CHEMISTRY; DRUG DESIGN; METHODOLOGY; MONTE CARLO METHOD; PHARMACEUTICS; PROTEIN FOLDING; STATISTICAL MODEL; TEMPERATURE; THERMODYNAMICS;

ALGORITHMS; CHEMISTRY, PHARMACEUTICAL; DRUG DESIGN; MODELS, CHEMICAL; MODELS, GENETIC; MODELS, STATISTICAL; MONTE CARLO METHOD; NEURAL NETWORKS (COMPUTER); PATTERN RECOGNITION, AUTOMATED; PROTEIN FOLDING; TECHNOLOGY, PHARMACEUTICAL; TEMPERATURE; THERMODYNAMICS;

EID: 33845748728     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci060149f     Document Type: Article

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