Simplified molecular input line entry system-based optimal descriptors: Quantitative structure-activity relationship modeling mutagenicity of nitrated polycyclic aromatic hydrocarbons

Chemical Biology and Drug Design

Volumn 73, Issue 5, 2009, Pages 515-525

  Toropov, Andrey A ^a,b   Toropova, Alla P ^a,b   Benfenati, Emilio ^b  

^a Institute of Geology and Geophysics   (Uzbekistan)

^b MARIO NEGRI INSTITUTE FOR PHARMACOLOGICAL RESEARCH   (Italy)

Author keywords

Mutagenic potency; Optimal descriptor; QSAR; SMILES

Indexed keywords

POLYCYCLIC AROMATIC HYDROCARBON; PROTEIN LIMN; UNCLASSIFIED DRUG;

ARTICLE; CORRELATION ANALYSIS; MOLECULAR MODEL; MONTE CARLO METHOD; MULTIPLE LINEAR REGRESSION ANALYSIS; NITRATION; NONHUMAN; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; REACTION OPTIMIZATION; SIMPLIFIED MOLECULAR INPUT LINE ENTRY SYSTEM; STATISTICAL ANALYSIS; STRUCTURE ANALYSIS;

ALGORITHMS; INTERNET; MODELS, MOLECULAR; MONTE CARLO METHOD; MUTAGENS; NITRATES; NITRO COMPOUNDS; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SOFTWARE;

EID: 64249092936     PISSN: 17470277     EISSN: None     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2009.00802.x     Document Type: Article

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