Large-Scale Prediction of Drug-Target Interaction: a Data-Centric Review

AAPS J. 2017 Sep;19(5):1264-1275. doi: 10.1208/s12248-017-0092-6. Epub 2017 Jun 2.


The prediction of drug-target interactions (DTIs) is of extraordinary significance to modern drug discovery in terms of suggesting new drug candidates and repositioning old drugs. Despite technological advances, large-scale experimental determination of DTIs is still expensive and laborious. Effective and low-cost computational alternatives remain in strong need. Meanwhile, open-access resources have been rapidly growing with massive amount of bioactivity data becoming available, creating unprecedented opportunities for the development of novel in silico models for large-scale DTI prediction. In this work, we review the state-of-the-art computational approaches for identifying DTIs from a data-centric perspective: what the underlying data are and how they are utilized in each study. We also summarize popular public data resources and online tools for DTI prediction. It is found that various types of data were employed including properties of chemical structures, drug therapeutic effects and side effects, drug-target binding, drug-drug interactions, bioactivity data of drug molecules across multiple biological targets, and drug-induced gene expressions. More often, the heterogeneous data were integrated to offer better performance. However, challenges remain such as handling data imbalance, incorporating negative samples and quantitative bioactivity data, as well as maintaining cross-links among different data sources, which are essential for large-scale and automated information integration.

Keywords: compound-protein interactions; drug repositioning; drug-target interactions; public databases.

Publication types

  • Review
  • Research Support, N.I.H., Intramural

MeSH terms

  • Binding Sites
  • Drug Discovery*
  • Drug Interactions
  • Drug Repositioning
  • Humans