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. Nagao, C., Nagano, N., & Mizuguchi, K. 2010 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 doi
  2. Mondal, S., Nagao, C., & Mizuguchi, K. 2010 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 doi


  1. Mondal, S., & Mizuguchi, K. 2009 Structural insights into the enzyme mechanism of a new family of d-2-hydroxyacid dehydrogenases, a close homolog of 2-ketopantoate reductase. Genome Informatics. International Conference on Genome Informatics 23(1), 98–105 doi