In silico drug repositioning using deep learning and comprehensive similarity measures

• Main Authors: Hai-Cheng Yi, Zhu-Hong You, Lei Wang, Xiao-Rui Su, Xi Zhou, Tong-Hai Jiang
• Format: Article
• Language: English
• Published: BMC 2021-06-01
• Series: BMC Bioinformatics
• Subjects: Drug repositioning; Drug–disease interaction; Gated recurrent units; Gaussian interaction profile kernel; Machine learning
• Online Access: https://doi.org/10.1186/s12859-020-03882-y

Abstract Background Drug repositioning, meanings finding new uses for existing drugs, which can accelerate the processing of new drugs research and development. Various computational methods have been presented to predict novel drug–disease associations for drug repositioning based on similarity measures among drugs and diseases. However, there are some known associations between drugs and diseases that previous studies not utilized. Methods In this work, we develop a deep gated recurrent units model to predict potential drug–disease interactions using comprehensive similarity measures and Gaussian interaction profile kernel. More specifically, the similarity measure is used to exploit discriminative feature for drugs based on their chemical fingerprints. Meanwhile, the Gaussian interactions profile kernel is employed to obtain efficient feature of diseases based on known disease-disease associations. Then, a deep gated recurrent units model is developed to predict potential drug–disease interactions. Results The performance of the proposed model is evaluated on two benchmark datasets under tenfold cross-validation. And to further verify the predictive ability, case studies for predicting new potential indications of drugs were carried out. Conclusion The experimental results proved the proposed model is a useful tool for predicting new indications for drugs or new treatments for diseases, and can accelerate drug repositioning and related drug research and discovery.