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Online Journal of Bioinformatics©
Volume 22 (1): 12-17, 2021.
A model for identifying drug like molecules
Kailash Adhikari2, Tapobrata Lahiri1, Hrishikesh Mishra1,
Kalpana Singh1, Arun Kumar CN2
1Indian Institute of Information Technology, Jhalwa Campus, Allahabad, 2IBM India Pvt Ltd., Bangalore- India
Adhikari K, Lahiri T, Mishra H, Singh K, Kumar A., A model for identifying drug like molecules, Onl J Bioinform., 22 (1): 12-17, 2021. A model to identify drug like characteristics of any small molecule from any database is described. DRAGON software and feature selection was used to extract 15 of 785 sets of features found to be significant for discrimination between drug and non-drug like molecules. These features were fed into a feed forward back propagation neural network classifier whose weights and biases were finally optimized through a Neuro-GA module. Selection was based on numerical values.
Key words: Drug likeness, molecular descriptors, data warehousing and mining, backpropagation network.
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