Integrating bioassay data for improved prediction of drug-target interaction

Abstract

Identifying drug targets is one of the major tasks in drug discovery. As experimental identification of targets is rather challenging, development of computational methods is necessary for efficient identification of drug-target interaction. Traditional computational method, such as docking, is based solely on the chemical structure, which is not available for most of the targets. On the other hand, bioassay data might contain information helpful for prediction of drug-target interaction. In this study, a feature enrichment method integrating bioassay and chemical structure data was developed to predict drug-target interaction. Using a large-scale benchmark on the datasets, we demonstrated that the model adopting integrated fingerprint outperformed the one using chemical fingerprint. Influence of the false positive hits in bioassays and algorithm-related factors on the model performance were also investigated. The results suggested that prediction by using integrated fingerprint was robust to false positive hits, the choice of classifiers, and different random splits of the datasets.