Surface-integral QSPR models: Local energy properties

Journal of Chemical Information and Modeling

Volumn 45, Issue 4, 2005, Pages 1053-1060

  Ehresmann, Bernd ^a   De Groot, Marcel J ^b   Clark, Timothy ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

^b PFIZER GLOBAL RESEARCH AND DEVELOPMENT   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; ELECTROSTATICS; FREE ENERGY; MATHEMATICAL MODELS; OPTIMIZATION; QUANTUM THEORY; SOLVENT EXTRACTION;

ELECTRON AFFINITY; ELEMENT-SPECIFIC DESCRIPTORS; MOLECULAR ELECTROSTATIC POTENTIAL (MEP); MOLECULAR ORBITALS (MO);

MOLECULAR DYNAMICS;

WATER;

ALGORITHM; ARTICLE; CHEMICAL MODEL; CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SOLUBILITY; SURFACE PROPERTY; THERMODYNAMICS;

ALGORITHMS; MODELS, CHEMICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOLUBILITY; SURFACE PROPERTIES; THERMODYNAMICS; WATER;

EID: 23844474558     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci050025n     Document Type: Article

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