Quantitative structure-activity relationships of mutagenic activity from quantum topological descriptors: Triazenes and halogenated hydroxyfuranones (mutagen-X) derivatives

Journal of Computer-Aided Molecular Design

Volumn 18, Issue 11, 2004, Pages 709-718

  Popelier, P L A ^a   Smith, P J ^a   Chaudry, U A ^a  

^a UNIVERSITY OF MANCHESTER   (United Kingdom)

Author keywords

ab initio; Active center; Hydroxyfuranones (MX); Mutagens; QSAR; Triazenes

Indexed keywords

CHEMICAL ANALYSIS; COMPUTATIONAL CHEMISTRY; ERROR STATISTICS; GENETIC ALGORITHMS; HALOGENATION; LEAST SQUARES APPROXIMATIONS; MOLECULAR GRAPHICS; PRINCIPAL COMPONENT ANALYSIS; TOPOLOGY; WAVE FUNCTIONS;

AB INITIO; ACTIVE CENTER; DESCRIPTORS; HALOGENATED HYDROXYFURANONES; HYDROXYFURANONE (MX); MUTAGENIC ACTIVITY; QSAR; QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP; QUANTUM TOPOLOGICAL DESCRIPTOR; TRIAZENES;

QUANTUM CHEMISTRY;

CHEMICAL MUTAGEN; FURANONE DERIVATIVE; HALIDE; MUTAGEN X DERIVATIVE; TRIAZENE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANALYTICAL ERROR; ARTICLE; CHEMICAL BOND; CHEMICAL MUTAGENESIS; CHEMOMETRIC ANALYSIS; COMPUTER PROGRAM; COMPUTER SYSTEM; CONTROLLED STUDY; GENETIC ALGORITHM; GEOMETRY; HISTOGRAM; HYDROXYLATION; MOLECULAR MECHANICS; NONHUMAN; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; QUANTUM THEORY; RANDOMIZATION; REGRESSION ANALYSIS; STATISTICAL ANALYSIS; STATISTICAL MODEL; VALIDATION PROCESS;

EID: 15844380913     PISSN: 0920654X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10822-004-6815-7     Document Type: Article

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