National Institutes of Biomedical Innovation, Health and Nutrition
Institute for Protein Research

Development of an international pharmaceutical innovation value chain for in silico drug discovery


  • This project aims to develop novel inhibitors for specific targets, in collaboration with UK and French scientists, as well as members of the Drug Development Value-chain Consortium in Japan. We interact with X-ray crystallographers and computational chemists, by building comparative models and analysing docking and binding data. More information can be found here on the Biomedical Cluster Kansai website (in Japanese).


  • International Collaboration programme, The Knowledge Cluster Initiative by the Ministry of Education, Culture, Sports, Science and Technology. (2007-2012) “Development of an international value chain for in-silico drug discovery” (Principal Investigator: Kenji Mizuguchi)


  1. Mondal S., Nagao C., Mizuguchi K., Detecting subtle functional differences in ketopantoate reductase and related enzymes using a rule-based approach with sequence-structure homology recognition scores, Protein Engineering, Design and Selection, 23(11): 859-869, 2010 PubMed
  2. Nagao C., Nagano N., Mizuguchi K., Relationships between functional subclasses and information contained in active-site and ligand-binding residues in diverse superfamilies, Proteins:structure, function, and bioinformatics, 78(10):2369-2384, 2010 PubMed
  3. Mondal S., Mizuguchi K. Structural insights into the enzyme mechanism of a new family of D-2-hydroxyacid dehydrogenases, a close homolog of 2-ketopantoate reductase, Genome Informatics, 23:98-105, 2009 PubMed