Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents

ISSN: 1875-5992 (Online)
ISSN: 1871-5206 (Print)


Volume 16, 12 Issues, 2016


Download PDF Flyer




Anti-Cancer Agents in Medicinal Chemistry

Formerly: Current Medicinal Chemistry - Anti-Cancer Agents

This journal supports open access

Aims & ScopeAbstracted/Indexed in

Ranking and Category:
  • 27th of 59 in Chemistry, Medicinal

Submit Abstracts Online Submit Manuscripts Online

Editor-in-Chief:
Michelle Prudhomme
Universite Blaise Pascal - C.N.R.S
Aubiere Cedex
France


View Full Editorial Board

Subscribe Purchase Articles Order Reprints

Current: 2.722
5 - Year: 2.849

Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents



Anti-Cancer Agents in Medicinal Chemistry, 12(7): 807-817.

Author(s): Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska and Jerzy Leszczynski.

Affiliation: Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.

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.

Keywords:

Anticancer activity, Mutagenicity, QSAR, SMILES, Validation, CORAL software, polymer film, anticancer agents, molecular, Monte Carlo optimization.



Purchase Online Order Reprints Order Eprints Rights and Permissions




Article Details

Volume: 12
Issue Number: 7
First Page: 807
Last Page: 817
Page Count: 11
DOI: 10.2174/187152012802650255
Price: $58
Advertisement

Related Journals




Webmaster Contact: urooj@benthamscience.org Copyright © 2016 Bentham Science