Can topological indices transmit information on properties but not on structures?

Journal of Computer-Aided Molecular Design

Volumn 19, Issue 9-10, 2005, Pages 651-660

  Balaban, Alexandru T ^a  

^a TEXAS A AND M UNIVERSITY AT GALVESTON   (United States)

Author keywords

Inverse problem; Molecular descriptor degeneracy; QSAR QSPR; Reverse engineering; Three topological index generations

Indexed keywords

COMPUTATIONAL CHEMISTRY; REVERSE ENGINEERING; TOPOLOGY;

COMBINATORIAL EXPLOSION; INTEGER NUMBERS; MOLECULAR DESCRIPTOR DEGENERACY; MOLECULAR DESCRIPTORS; PROPERTY; QSAR/QSPR; REAL NUMBER; THREE TOPOLOGICAL INDEX GENERATION; TOPOLOGICAL INDEX; WIENER INDEX;

INVERSE PROBLEMS;

ALKANE DERIVATIVE; ISOPENTANE; PENTANE;

ARTICLE; CHEMICAL ENGINEERING; COMPUTER AIDED DESIGN; COMPUTER GRAPHICS; COMPUTER MODEL; CORRELATION ANALYSIS; DRUG DESIGN; DRUG RESEARCH; DRUG STRUCTURE; INFORMATION DISSEMINATION; INFORMATION SYSTEM; LINEAR SYSTEM; MATHEMATICAL COMPUTING; MOLECULAR COMPUTER; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTITATIVE STRUCTURE PROPERTY RELATION; STRUCTURE ANALYSIS;

EID: 33644552425     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-005-9010-6     Document Type: Article

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