Abstract
Artificial neural networks (ANNs) have been applied for the quantitative structure-activity relationships (QSAR) studies of antitumor activity of acridinone derivatives. Molecular modeling studies were performed with the use of HyperChem and Dragon computer programs and molecular geometry optimization using MM+ molecular mechanics and semi-empirical AM1 method, and several molecular descriptors of agents were obtained. A high correlation resulted between the ANN predicted antitumor activity and that one from biological experiments for the data used in the testing set of acridinones was obtained with correlation coefficient on the level of 0.9484. Moreover, the sensitivity analysis indicated that molecular parameters describing geometrical properties as well as lipophilicity of acridinone derivative molecule are important for acridinones antitumor activity.
Keywords: Acridinones, antitumor activity, artificial neural networks (ANNs), molecular descriptors, sensitivity analysis, acridinone derivative, lipophilicity, imidazoacridinones, triazoloacridinones
Medicinal Chemistry
Title:Application of Artificial Neural Networks for the Prediction of Antitumor Activity of a Series of Acridinone Derivatives
Volume: 8 Issue: 3
Author(s): Marcin Koba
Affiliation:
Keywords: Acridinones, antitumor activity, artificial neural networks (ANNs), molecular descriptors, sensitivity analysis, acridinone derivative, lipophilicity, imidazoacridinones, triazoloacridinones
Abstract: Artificial neural networks (ANNs) have been applied for the quantitative structure-activity relationships (QSAR) studies of antitumor activity of acridinone derivatives. Molecular modeling studies were performed with the use of HyperChem and Dragon computer programs and molecular geometry optimization using MM+ molecular mechanics and semi-empirical AM1 method, and several molecular descriptors of agents were obtained. A high correlation resulted between the ANN predicted antitumor activity and that one from biological experiments for the data used in the testing set of acridinones was obtained with correlation coefficient on the level of 0.9484. Moreover, the sensitivity analysis indicated that molecular parameters describing geometrical properties as well as lipophilicity of acridinone derivative molecule are important for acridinones antitumor activity.
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Cite this article as:
Koba Marcin, Application of Artificial Neural Networks for the Prediction of Antitumor Activity of a Series of Acridinone Derivatives, Medicinal Chemistry 2012; 8 (3) . https://dx.doi.org/10.2174/157340612800786651
DOI https://dx.doi.org/10.2174/157340612800786651 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
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