Drug-Drug Interactions Prediction Using Fingerprint Only

Abstract

Combination drug therapy is an efficient way to treat complicated diseases. Drug-drug interaction (DDI) is an important research topic in this therapy as patient safety is a problem when two or more drugs are taken at the same time. Traditionally, in vitro experiments and clinical trials are common ways to determine DDIs. However, these methods cannot meet the requirements of large-scale tests. It is an alternative way to develop computational methods for predicting DDIs. Although several previous methods have been proposed, they always need several types of drug information, limiting their applications. In this study, we proposed a simple computational method to predict DDIs. In this method, drugs were represented by their fingerprint features, which are most widely used in investigating drug-related problems. These features were refined by three models, including addition, subtraction, and Hadamard models, to generate the representation of DDIs. The powerful classification algorithm, random forest, was picked up to build the classifier. The results of two types of tenfold cross-validation on the classifier indicated good performance for discovering novel DDIs among known drugs and acceptable performance for identifying DDIs between known drugs and unknown drugs or among unknown drugs. Although the classifier adopted a sample scheme to represent DDIs, it was still superior to other methods, which adopted features generated by some advanced computer algorithms. Furthermore, a user-friendly web-server, named DDIPF (http://106.14.164.77:5004/DDIPF/), was developed to implement the classifier.