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

Summary
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).

Funding
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)

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

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

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

Collaborators:
Hiroyoshi Matsumura and Tsuyoshi Inoue (Osaka University)
Tom Blundell(University of Cambridge)