QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors

Research output: Contribution to journalArticlepeer-review

Abstract

We used simplified molecular input line entry system to construct optimal descriptors for modelling of the mutagenic potency of heteroaromatic amines by quantitative structure-activity relationships. Statistical characteristics of the model are n = 67, r2 = 0.8639, r2 CV = 0.8560, s = 0.737, F = 413 (training set); and n = 28, r2 = 0.8760, r2 CV = 0.8560, s = 0.644, F = 184 (test set). The r 2 CV is the cross-validation correlation coefficient.

Original languageEnglish
Pages (from-to)301-312
Number of pages12
JournalChemical Biology and Drug Design
Volume73
Issue number3
DOIs
Publication statusPublished - Mar 2009

Keywords

  • Mutagenic potential
  • QSAR
  • SMILES

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine

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