Prediction of drug–target interaction networks from the integration of chemical and genomic spaces

MOTIVATION: The identification of interactions between drugs and target proteins is a key area in genomic drug discovery. Therefore, there is a strong incentive to develop new methods capable of detecting these potential drug-target interactions efficiently. RESULTS: In this article, we characterize four classes of drug-target interaction networks in humans involving enzymes, ion channels, G-protein-coupled receptors (GPCRs) and nuclear receptors, and reveal significant correlations between drug structure similarity, target sequence similarity and the drug-target interaction network topology. We then develop new statistical methods to predict unknown drug-target interaction networks from chemical structure and…

• MO
  Ministry of Education, Culture, Sports, Science and Technology
• UO
  University of Tokyo
• JS
  Japan Science and Technology Agency