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OJBTM

Online Journal of Bioinformatics

 

Volume 22 (1): 12-17, 2021.


A model for identifying drug like molecules

 

Kailash Adhikari2, Tapobrata Lahiri1[1], Hrishikesh Mishra1,

Kalpana Singh1, Arun Kumar CN2

 

1Indian Institute of Information Technology, Jhalwa Campus, Allahabad, 2IBM India Pvt Ltd., Bangalore- India

 

ABSTRACT

 

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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[1] Corresponding author