Comparative analysis of network-based approaches and machine learning algorithms for predicting drug-target interactions

Abstract

Computational prediction of drug-target interactions (DTIs) is of particular importance in the process of drug repositioning because of its efficiency in selecting potential candidates for DTIs. A variety of computational methods for predicting DTIs have been proposed over the past decade. Our interest is which methods or techniques are the most advantageous for increasing prediction accuracy. This article provides a comprehensive overview of network-based, machine learning, and integrated DTI prediction methods. The network-based methods handle a DTI network along with drug and target similarities in a matrix form and apply graph-theoretic algorithms to identify new DTIs. Machine learning methods use known DTIs and the features of drugs and target proteins as training data to build a predictive model. Integrated methods combine these two techniques. We assessed the prediction performance of the selected state-of-the-art methods using two different benchmark datasets. Our experimental results demonstrate that the integrated methods outperform the others in general. Some previous methods showed low accuracy on predicting interactions of unknown drugs which do not exist in the training dataset. Combining similarity matrices from multiple features by data fusion was not beneficial in increasing prediction accuracy. Finally, we analyzed future directions for further improvements in DTI predictions.

Keywords: DTI networks; DTIs; Drug-target interactions; Network-based approaches.