Application of MS-WHIM descriptors: 1. Introduction of new molecular surface properties and 2. Prediction of binding affinity data

Quantitative Structure-Activity Relationships

Volumn 19, Issue 1, 2000, Pages 29-38

  Bravi, Gianpaolo ^a,b   Wikel, James H ^a  

^a ELI LILLY AND COMPANY   (United States)

^b GLAXOSMITHKLINE   (United Kingdom)

Author keywords

3D QSAR; CoMFA; Cytochrome P450; Hydrogen bonding; Hydrophobicity; MEP; Molecular descriptors; Molecular surface size; MS WHIM; PCA; PLS; Shape; Toxicity

Indexed keywords

BINDING ENERGY; ELECTROSTATICS; HYDROGEN; HYDROGEN BONDS; SURFACE PROPERTIES;

3D-QSAR; COMFA; CYTOCHROMES P450; MEP; MOLECULAR DESCRIPTORS; MOLECULAR SURFACE SIZE; MOLECULAR SURFACES; MS-WHIM; PCA; PLS; SHAPE; SURFACE SIZE;

HYDROPHOBICITY;

AROMATIC COMPOUND; AROMATIC HYDROCARBON RECEPTOR; COUMARIN; CYTOCHROME P450; ENZYME INHIBITOR;

ARTICLE; BINDING AFFINITY; ELECTRICITY; ENZYME INHIBITOR INTERACTION; ENZYME SUBSTRATE COMPLEX; HYDROGEN BOND; HYDROPHOBICITY; PREDICTION; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; RECEPTOR AFFINITY; SURFACE PROPERTY;

EID: 0034033767     PISSN: 09318771     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1521-3838(200002)19:1<29::AID-QSAR29>3.0.CO;2-P     Document Type: Article

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