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Jaiswal K, Naik PK. Distinguishing compounds with anticancer activity by ANN using inductive QSAR descriptors. Bioinformation. 2008;2(10):441-51doi: 10.6026/97320630002441.
Jaiswal, K., & Naik, P. K. (2008). Distinguishing compounds with anticancer activity by ANN using inductive QSAR descriptors. Bioinformation, 2(10), 441-51. https://doi.org/10.6026/97320630002441
Jaiswal, Kunal, and Naik, Pradeep Kumar. "Distinguishing compounds with anticancer activity by ANN using inductive QSAR descriptors." Bioinformation vol. 2,10 (2008): 441-51. doi: https://doi.org/10.6026/97320630002441
Jaiswal K, Naik PK. Distinguishing compounds with anticancer activity by ANN using inductive QSAR descriptors. Bioinformation. 2008 Jul 30;2(10):441-51. doi: 10.6026/97320630002441. PMID: 18841240; PMCID: PMC2561164.
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Bioinformation. 2008 Jul 30;2(10):441-51. doi: 10.6026/97320630002441.

Distinguishing compounds with anticancer activity by ANN using inductive QSAR descriptors.

Bioinformation

Kunal Jaiswal, Pradeep Kumar Naik

Affiliations

  1. Department of Biotechnology and Bioinformatics, Jaypee University of Information Technology, Waknaghat, Distt.-Solan, Himachal Pradesh, India-173215.

PMID: 18841240 PMCID: PMC2561164 DOI: 10.6026/97320630002441

Abstract

This article describes a method developed for predicting anticancer/non-anticancer drugs using artificial neural network (ANN). The ANN used in this study is a feed-forward neural network with a standard back-propagation training algorithm. Using 30 'inductive' QSAR descriptors alone, we have been able to achieve 84.28% accuracy for correct separation of compounds with- and without anticancer activity. For the complete set of 30 inductive QSAR descriptors, ANN based method reveals a superior model (accuracy = 84.28%, Q(pred) = 74.28%, sensitivity = 0.9285, specificity = 0.7857, Matthews correlation coefficient (MCC) = 0.6998). The method was trained and tested on a non redundant data set of 380 drugs (122 anticancer and 258 non-anticancer). The elaborated QSAR model based on the Artificial Neural Networks approach has been extensively validated and has confidently assigned anticancer character to a number of trial anticancer drugs from the literature.

Keywords: anticancer drugs; artificial neural network; inductive QSAR descriptors; non-anticancer drugs

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