Partial charge calculation method affects CoMFA QSAR prediction accuracy

Journal of Chemical Information and Modeling

Volumn 49, Issue 3, 2009, Pages 704-709

  Mittal, Ruchi R ^a   Harris, Lisa ^a   McKinnon, Ross A ^a   Sorich, Michael J ^a  

^a UNIVERSITY OF SOUTH AUSTRALIA   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL CHEMISTRY; ELECTRONEGATIVITY;

ATOMIC PARTIAL CHARGES; CALCULATION SPEED; ELECTRONEGATIVITY EQUALIZATION METHOD; PARTIAL CHARGES; PREDICTION ACCURACY; SEMI-EMPIRICAL; SEMI-EMPIRICAL METHODS; SEMIEMPIRICAL MNDO;

PREDICTIVE ANALYTICS;

ARTICLE; CHEMICAL STRUCTURE; QUANTITATIVE STRUCTURE ACTIVITY RELATION;

MOLECULAR STRUCTURE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 65249127526     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci800390m     Document Type: Article

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