MS-WHIM, new 3D theoretical descriptors derived from molecular surface properties: A comparative 3D QSAR study in a series of steroids

Journal of Computer-Aided Molecular Design

Volumn 11, Issue 1, 1997, Pages 79-92

  Bravi, Gianpaolo ^a   Gancia, Emanuela ^a   Mascagni, Paolo ^a   Pegna, Monica ^a   Todeschini, Roberto ^b   Zaliani, Andrea ^a  

^a Italfarmaco SpA   (Italy)

^b UNIVERSITY OF MILAN   (Italy)

Author keywords

CoMFA; Connolly surface; Experimental design; Holistic description; PCA; PLS

Indexed keywords

COMPUTATIONAL CHEMISTRY;

3D-QSAR; COMFA; CONNOLLY SURFACE; DESCRIPTORS; HOLISTIC DESCRIPTION; MOLECULAR APPROACH; MOLECULAR SURFACES; PCA; PLS; QSAR STUDIES;

LIPIDS;

STEROID; TRANSCORTIN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; COMPARATIVE STUDY; COMPUTER SIMULATION; CONFORMATION; DRUG DESIGN; ELECTRICITY; HUMAN; IN VITRO STUDY; METABOLISM; STRUCTURE ACTIVITY RELATION; SURFACE PROPERTY;

COMPUTER SIMULATION; DRUG DESIGN; ELECTROSTATICS; HUMANS; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; STEROIDS; STRUCTURE-ACTIVITY RELATIONSHIP; SURFACE PROPERTIES; TRANSCORTIN;

EID: 0030641914     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1023/A:1008079512289     Document Type: Article

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