SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes

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

SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes



Anti-Cancer Agents in Medicinal Chemistry, 11(10): 974-982.

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

CORAL software (http://www.insilico.eu/coral/) has been used for modeling of carcinogenicity (logTD50) of 401 compounds, and anticancer activity (-logIC50) of 100 compounds, on the basis of quantitative structure – activity relationships (QSAR). The simplified molecular input line entry system (SMILES) was used for the representation of the molecular structures. A new additional global invariant of the molecular structure was tested. This is an indicator of the presence of pairs of chemical elements (F, Cl, Br, N, O, S, and P). Three random splits into sub-training, calibration, and test set were examined. Molecular features (calculated with SMILES and statistically significant), which increase the anticancer activity have been identified: their presence in the molecular structure could be helpful criterion in the search for new anticancer agents.

Keywords:

artificial neural networks, anticancer activity, threshold, Carcinogenicity, QSAR, SMILES, Validation, CORAL software.



Purchase Online Order Reprints Order Eprints Rights and Permissions




Article Details

Volume: 11
Issue Number: 10
First Page: 974
Last Page: 982
Page Count: 9
DOI: 10.2174/187152011797927625
Price: $58
Advertisement

Related Journals




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