Authors: Shoombuatong, Watshara
Prachayasittikul, Veda
Prachayasittikul, Virapong
Nantasenamat, Chanin
Title: Prediction of aromatase inhibitory activity using the efficient linear method (ELM)
Language (ISO): en
Abstract: Aromatase inhibition is an effective treatment strategy for breast cancer. Currently, several in silico methods have been developed for the prediction of aromatase inhibitors (AIs) using artificial neural network (ANN) or support vector machine (SVM). In spite of this, there are ample opportunities for further improvements by developing a simple and interpretable quantitative structure-activity relationship (QSAR) method. Herein, an efficient linear method (ELM) is proposed for constructing a highly predictive QSAR model containing a spontaneous feature importance estimator. Briefly, ELM is a linear-based model with optimal parameters derived from genetic algorithm. Results showed that the simple ELM method displayed robust performance with 10-fold cross-validation MCC values of 0.64 and 0.56 for steroidal and non-steroidal AIs, respectively. Comparative analyses with other machine learning methods (i.e. ANN, SVM and decision tree) were also performed. A thorough analysis of informative molecular descriptors for both steroidal and non-steroidal AIs provided insights into the mechanism of action of compounds. Our findings suggest that the shape and polarizability of compounds may govern the inhibitory activity of both steroidal and non-steroidal types whereas the terminal primary C(sp3) functional group and electronegativity may be required for non-steroidal AIs. The R code of the ELM method is available at http://dx.doi.org/10.6084/m9.figshare.1274030.
Subject Headings: efficient linear method
genetic algorithm
aromatase
aromatase inhibitors
QSAR
data mining
URI: http://hdl.handle.net/2003/34047
http://dx.doi.org/10.17877/DE290R-7300
Issue Date: 2015-03-20
Appears in Collections:Original Articles

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