A hybrid resampling algorithms SMOTE and ENN based deep learning models for identification of Marburg virus inhibitors

Abstract

Background: Marburg virus (MARV) is a sporadic outbreak of a zoonotic disease that causes lethal hemorrhagic fever in humans. We propose a deep learning model with resampling techniques and predict the inhibitory activity of MARV from unknown compounds in the virtual screening process. Methodology & results: We applied resampling techniques to solve the imbalanced data problem. The classifier model comparisons revealed that the hybrid model of synthetic minority oversampling technique - edited nearest neighbor and artificial neural network (SMOTE-ENN + ANN) achieved better classification performance with 95% overall accuracy. The trained SMOTE-ENN+ANN hybrid model predicted as lead molecules; 25 out of 87,043 from ChemDiv, four out of 340 from ChEMBL anti-viral library, three out of 918 from Phytochemical database, and seven out of 419 from Natural products from NCI divsetIV, and 214 out of 1,12,267 from Natural compounds ZINC database for MARV. Conclusion: Our studies reveal that the proposed SMOTE-ENN + ANN hybrid model can improve overall accuracy more effectively and predict new lead molecules against MARV.