Prediction of Drug Combinations with a Network Embedding Method

There are several diseases having a complicated mechanism. For such complicated diseases, a single drug cannot treat them very well because these diseases always involve several targets and single targeted drugs cannot modulate these targets simultaneously. Drug combination is an effective way to treat such diseases. However, determination of effective drug combinations is time- and cost-consuming via traditional methods. It is urgent to build quick and cheap methods in this regard. Designing effective computational methods incorporating advanced computational techniques to predict drug combinations is an alternative and feasible way.

In this study, we proposed a novel network embedding method, which can extract topological features of each drug combination from a drug network that was constructed using chemical-chemical interaction information retrieved from STITCH. These topological features were combined with individual features of drug combination reported in one previous study. Several advanced computational methods were employed to construct an effective prediction model, such as synthetic minority oversampling technique (SMOTE) that was used to tackle imbalanced dataset, minimum redundancy maximum relevance (mRMR) and incremental feature selection (IFS) methods that were adopted to analyze features and extract optimal features for building an optimal support machine vector (SVM) classifier.

The constructed optimal SVM classifier yielded an MCC of 0.806, which is superior to the classifier only using individual features with or without SMOTE. The performance of the classifier can be improved by combining the topological features and essential features of a drug combination.