Drug Therapeutic-Use Class Prediction and Repurposing Using Graph Convolutional Networks.

An important stage in the process of discovering new drugs is when candidate molecules are tested of their efficacy. It is reported that testing drug efficacy empirically costs billions of dollars in the drug discovery pipeline. As a mechanism of expediting this process, researchers have resorted to using computational methods to predict the action of molecules in silico. Here, we present a way of predicting the therapeutic-use class of drugs from chemical structures only using graph convolutional networks. In comparison with existing methods which use fingerprints or images as training samples, our approach has yielded better results in all metrics under consideration. In particular, validation accuracy increased from 83-88% to 86-90% for single label tasks. Similarly, the model achieved an accuracy of over 88% on new test data. Finally, our multi-label classification model made new predictions which indicated that some of the drugs could have other therapeutic uses other than those indicated in the dataset. We performed a literature-based evaluation of these predictions and found evidence that validates them. This renders the model a potential tool to be used in search of drugs that are candidates for repurposing.