Development of a Drug Discovery Informatics System

The Initiative 'Development of a Drug Discovery Informatics System' was conducted for five years from 2015 to support drug discovery and development in Japan. In this project, in order to improve the pharmacokinetics and toxicity which was bottleneck in academia drug discovery, in silico prediction systems of drug metabolism and pharmacokinetics, cardiotoxicity and hepatotoxicity were constructed. These in silico prediction systems are expected to be a practical tool for prioritization and optimization of compound synthesis in the early stage of drug discovery.