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.
Anti-Cancer Agents in Medicinal Chemistry
Title:Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents
Volume: 12 Issue: 7
Author(s): Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Danuta Leszczynska and Jerzy Leszczynski
Affiliation:
Keywords: Anticancer activity, Mutagenicity, QSAR, SMILES, Validation, CORAL software, polymer film, anticancer agents, molecular, Monte Carlo optimization.
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.
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Cite this article as:
A. Toropov Andrey, P. Toropova Alla, Benfenati Emilio, Gini Giuseppina, Leszczynska Danuta and Leszczynski Jerzy, Calculation of Molecular Features with Apparent Impact on Both Activity of Mutagens and Activity of Anticancer Agents, Anti-Cancer Agents in Medicinal Chemistry 2012; 12 (7) . https://dx.doi.org/10.2174/187152012802650255
DOI https://dx.doi.org/10.2174/187152012802650255 |
Print ISSN 1871-5206 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5992 |
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