Modeling lipophilicity from the distribution of electrostatic potential on a molecular surface

Journal of Computer-Aided Molecular Design

Volumn 10, Issue 2, 1996, Pages 133-144

  Du, Qishi ^a   Arteca, Gustavo A ^a  

^a LAURENTIAN UNIVERSITY   (Canada)

Author keywords

Electrostatic potential; Fragmental additivity; Hydrophobicity; Lipophilicity; Molecular modeling; Molecular surface area; Partition coefficients

Indexed keywords

QUANTUM THEORY;

ADDITIVITY; DESCRIPTORS; ELECTROSTATIC POTENTIALS; FRAGMENTAL ADDITIVITY; LIPOPHILICITY; MOLECULAR ELECTROSTATIC POTENTIALS; MOLECULAR SURFACE AREA; MOLECULAR SURFACES; PARTITION COEFFICIENT; SURFACE ELECTROSTATIC POTENTIAL;

ELECTROSTATICS;

ALCOHOL DERIVATIVE; BENZENE DERIVATIVE; HYDROCARBON;

ARTICLE; CALORIMETRY; CHEMICAL MODEL; CHEMICAL STRUCTURE; ELECTROCHEMISTRY; STRUCTURE ACTIVITY RELATION; SURFACE PROPERTY;

ALCOHOLS; BENZENE DERIVATIVES; CALORIMETRY; ELECTROCHEMISTRY; HYDROCARBONS; MODELS, CHEMICAL; MODELS, MOLECULAR; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES;

EID: 0030121940     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF00402821     Document Type: Article

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