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Journal of Computer-Aided Molecular Design

Volumn 24, Issue 1, 2010, Pages 17-22

How the energy evaluation method used in the geometry optimization step affect the quality of the subsequent QSAR/QSPR models

(3) Rinnan, Åsmund a Christensen, Niels Johan a Engelsen, Søren Balling a

a UNIVERSITY OF COPENHAGEN (Denmark)

Author keywords

Energy evaluation; Molecular mechanics; PLS regression; QSAR; QSPR; Quantum mechanics; Semi empirical

Indexed keywords

COMPUTATIONAL CHEMISTRY; GEOMETRY; MOLECULAR GRAPHICS; MOLECULAR MECHANICS; MOLECULAR MODELING; QUALITY CONTROL; QUANTUM THEORY;

B3LYP/6-31G; ENERGY EVALUATION; EVALUATION METHODS; GEOMETRY OPTIMIZATION; PLS REGRESSION; QSAR; QSAR/QSPR; QSPR; QSPR MODEL; SEMI-EMPIRICAL;

AROMATIC COMPOUNDS;

AROMATIC COMPOUND; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA AGONIST; TOXIN;

ACCURACY; ANALYTIC METHOD; ARTICLE; DATA BASE; DRUG RESEARCH; ENERGY; GEOMETRY; MATHEMATICAL COMPUTING; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; STATISTICAL MODEL; STATISTICAL PARAMETERS;

EID: 76449114134 PISSN: 0920654X EISSN: 15734951 Source Type: Journal
DOI: 10.1007/s10822-009-9308-x Document Type: Article

Times cited : (8)

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