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In IEEE/ACM transactions on computational biology and bioinformatics

In silico machine learning based prediction of drug functions considering the drug properties would substantially enhance the speed and reduce the cost of identifying promising drug leads. The drug function prediction capability of different drug properties happens to be different. So assessing these is advantageous in drug discovery. The task of drug function prediction is multi-label in nature reason being, in case of several drugs, multiple functions are associated with a drug. A number of existing works have ignored this inherent multi-label nature of the problem in context of addressing the issue of class imbalance. In the present work, a computational framework named as BRMCF has been proposed for analysing the prediction capability of chemical and biological properties of drugs toward drug functions in view of multi-label nature of problem. It employs Binary Relevance (BR) approach along with five base classifiers for handling the multi-label prediction task and MLSMOTE for addressing the issue of class imbalance. The proposed framework has been validated and compared with BR, Classifier Chains (CC) and Deep Neural Network (DNN) method on four drug properties datasets: SMILES Strings (SS) dataset, 17 Molecular Descriptors (17MD) dataset, Protein Sequences (PS) dataset and drug perturbed Gene EXpression Profiles (GEX) dataset. The analysis of results shows that the proposed framework BRMCF has outperformed BR, CC and DNN method in terms of exact match ratio, precision, recall, F1-score, ROC-AUC which signifies the effectiveness of MLSMOTE. Further, assessment of prediction capability of different drug properties is done and they are ranked as SS GEX PS 17MD. Additionally, the visualization and analysis of drug function co-occurrences signify the appropriateness of the proposed framework for drug function co-occurrence detection and in signaling the new possible drug leads where the detection rate varies from 94.34% to 99.61%.

Das Pranab, Thakran Yogita, Anal S R Ngamwal, Pal Vipin, Yadav Anju