Mutagenicity: QSAR -quasi-QSAR -nano-QSAR

Alla P. Toropova, Andrey A. Toropov

Research output: Contribution to journalArticle

22 Citations (Scopus)

Abstract

Mutagenic potential of biphenyl-4-amines and multi-walled carbon nanotubes (MWCNTs) have been modeled by optimal descriptors. The optimal descriptors are calculated with the Monte Carlo method by means of the CORAL software (http://www.insilico.eu/coral). The optimal descriptor is a translator of eclectic data into prediction of various endpoints in general and into the prediction of the mutagenic potential (TA100) in particular. So-called, quasi-SMILES are suggested as representation of various circumstances which can influence the endpoint. The correlation weights of various circumstances are the basis of the approach. The statistical characteristics of models for the mutagenic potential (decimal logarithm of TA100) for the external invisible validation sets are the following (i) in the case of biphenyl-4-amines: n=7-11; r2=0.649±0.046; s=0.211±0.029; and (ii) in the case of MWCNTs: n=6, r2=0.804±0.107; s=0.048±0.01. -See more at: http://www.eurekaselect.com/128581/article#sthash.d1ttP9ts.dpuf

Original languageEnglish
Pages (from-to)608-621
Number of pages14
JournalMini-Reviews in Medicinal Chemistry
Volume15
Issue number8
Publication statusPublished - May 1 2015

Fingerprint

Carbon Nanotubes
Quantitative Structure-Activity Relationship
Amines
Monte Carlo Method
Statistical Models
Software
Weights and Measures
diphenyl

Keywords

  • Monte carlo method
  • Mutagenicity TA100
  • MWCNT
  • Nano-descriptor
  • Quasi-QSAR

ASJC Scopus subject areas

  • Pharmacology
  • Drug Discovery
  • Medicine(all)

Cite this

Toropova, A. P., & Toropov, A. A. (2015). Mutagenicity: QSAR -quasi-QSAR -nano-QSAR. Mini-Reviews in Medicinal Chemistry, 15(8), 608-621.

Mutagenicity : QSAR -quasi-QSAR -nano-QSAR. / Toropova, Alla P.; Toropov, Andrey A.

In: Mini-Reviews in Medicinal Chemistry, Vol. 15, No. 8, 01.05.2015, p. 608-621.

Research output: Contribution to journalArticle

Toropova, AP & Toropov, AA 2015, 'Mutagenicity: QSAR -quasi-QSAR -nano-QSAR', Mini-Reviews in Medicinal Chemistry, vol. 15, no. 8, pp. 608-621.
Toropova AP, Toropov AA. Mutagenicity: QSAR -quasi-QSAR -nano-QSAR. Mini-Reviews in Medicinal Chemistry. 2015 May 1;15(8):608-621.
Toropova, Alla P. ; Toropov, Andrey A. / Mutagenicity : QSAR -quasi-QSAR -nano-QSAR. In: Mini-Reviews in Medicinal Chemistry. 2015 ; Vol. 15, No. 8. pp. 608-621.
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