Additive SMILES-based carcinogenicity models: Probabilistic principles in the search for robust predictions

International Journal of Molecular Sciences

Volumn 10, Issue 7, 2009, Pages 3106-3127

  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

Applicability domain; Balance of correlations; Carcinogenicity; Optimal descriptor; QSAR; SMILES

Indexed keywords

ARTICLE; ATTRIBUTABLE RISK; CALIBRATION; CARCINOGENICITY; CONTROLLED STUDY; MATHEMATICAL MODEL; MOLECULAR INPUT LINE ENTRY SYSTEM; MOLECULAR MODEL; MONTE CARLO METHOD; QUANTITATIVE STRUCTURE ACTIVITY RELATION; SCREENING TEST; TRAINING TEST;

APPLICABILITY DOMAIN; BALANCE OF CORRELATIONS; CARCINOGENICITY; OPTIMAL DESCRIPTOR; QSAR; SMILES;

CARCINOGENESIS; CARCINOGENS; HUMANS; MODELS, STATISTICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; SMALL MOLECULE LIBRARIES;

EID: 68949156167     PISSN: None     EISSN: 14220067     Source Type: Journal    
DOI: 10.3390/ijms10073106     Document Type: Article

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