Chemical graphs, molecular matrices and topological indices in chemoinformatics and quantitative structure-activity relationships

Current Computer-Aided Drug Design

Volumn 9, Issue 2, 2013, Pages 153-163

  Ivanciuc, Ovidiu ^a  

^a University of Texas Medical Branch School of Medicine   (United States)

Author keywords

Computational drug design; Distance valency; Graph entropy; Graph information; Graph polynomial; Graph spectra; Molecular graph; Network QSAR; QSPR; Quantitative structure activity relationship (QSAR); Quantitative structure property relationships; Topological index; Virtual screening of chemical libraries

Indexed keywords

ATOMS; CHEMICAL BONDS; COMPUTATION THEORY; DATA HANDLING; DIGITAL LIBRARIES; GRAPH THEORY; INFORMATION THEORY; MATRIX ALGEBRA; MOLECULAR GRAPHICS; POLYNOMIALS; SEARCH ENGINES;

CHEMICAL LIBRARIES; COMPUTATIONAL DRUG DESIGN; DISTANCE-VALENCY; DRUG DESIGN; GRAPH ENTROPY; GRAPH INFORMATION; GRAPH POLYNOMIALS; GRAPH SPECTRUM; MOLECULAR GRAPHS; NETWORK-QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTITATIVE STRUCTURE PROPERTY RELATIONSHIPS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; TOPOLOGICAL INDEX; VALENCIES; VIRTUAL SCREENING; VIRTUAL SCREENING OF CHEMICAL LIBRARY;

ELECTRONEGATIVITY;

ADJACENCY MATRIX; ARTICLE; BURDEN MATRIX; CHEMICAL STRUCTURE; DETOUR MATRIX; DISTANCE DEGREE MATRIX; DISTANCE MATRIX; DISTANCE VALENCY MATRIX; DRUG DESIGN; LAPLACIAN MATRIX; MATHEMATICAL COMPUTING; PHYSICAL CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; RANDIC CHI MATRIX; RECIPROCAL DISTANCE MATRIX; STATISTICS; THEORETICAL MODEL;

EID: 84888025120     PISSN: 15734099     EISSN: 18756697     Source Type: Journal    
DOI: 10.2174/1573409911309020002     Document Type: Article

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