Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticle

6 Citations (Scopus)

Abstract

The analysis of the influence of molecular features which can be extracted from the simplified molecular input line entry system (SMILES) and involved in the process of the building up of a series of QSAR models (with different splits into training and test sets) by means of the CORAL software for mutagenicity and anticancer activity has been performed. The presence of nitrogen (sp3) is favorable for decrease of the both endpoints; the presence of only one ring is also promotor for decrease of the both endpoints; however the presence of two or three rings is favorable for increase of mutagenicity and decrease of anticancer activity. These findings provide useful criteria for further experimental and computational studies in the search for new anticancer agents.

Original languageEnglish
Pages (from-to)807-817
Number of pages11
JournalAnti-Cancer Agents in Medicinal Chemistry
Volume12
Issue number7
Publication statusPublished - 2012

Fingerprint

Quantitative Structure-Activity Relationship
Mutagens
Antineoplastic Agents
Nitrogen
Software

Keywords

  • Anticancer activity
  • CORAL software
  • Mutagenicity
  • QSAR
  • SMILES
  • Validation

ASJC Scopus subject areas

  • Cancer Research
  • Molecular Medicine
  • Pharmacology

Cite this

Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents. / Toropov, Andrey A.; Toropova, Alla P.; Benfenati, Emilio; Gini, Giuseppina; Leszczynska, Danuta; Leszczynski, Jerzy.

In: Anti-Cancer Agents in Medicinal Chemistry, Vol. 12, No. 7, 2012, p. 807-817.

Research output: Contribution to journalArticle

Toropov, Andrey A. ; Toropova, Alla P. ; Benfenati, Emilio ; Gini, Giuseppina ; Leszczynska, Danuta ; Leszczynski, Jerzy. / Calculation of molecular features with apparent impact on both activity of mutagens and activity of anticancer agents. In: Anti-Cancer Agents in Medicinal Chemistry. 2012 ; Vol. 12, No. 7. pp. 807-817.
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