Predicting drug-target interactions using multi-label learning with community detection method (DTI-MLCD)

Abstract

AbstractIdentifying drug-target interactions (DTIs) is an important step for drug discovery and drug repositioning. To reduce heavily experiment cost, booming machine learning has been applied to this field and developed many computational methods, especially binary classification methods. However, there is still much room for improvement in the performance of current methods. Multi-label learning can reduce difficulties faced by binary classification learning with high predictive performance, and has not been explored extensively. The key challenge it faces is the exponential-sized output space, and considering label correlations can help it. Thus, we facilitate the multi-label classification by introducing community detection methods for DTIs prediction, named DTI-MLCD. On the other hand, we updated the gold standard data set proposed in 2008 and still in use today. The proposed DTI-MLCD is performed on the gold standard data set before and after the update, and shows the superiority than other classical machine learning methods and other benchmark proposed methods, which confirms the efficiency of it. The data and code for this study can be found at https://github.com/a96123155/DTI-MLCD.