Monday, November 10, 2008

4th German Conference on Chemoinformatics: ChEMBL

The talks of the first full day of the 4th German Conference on Chemoinformatics are over. Most interesting for me was Christoph Steinbeck's talk about the recently announced data acquired by the EBI. The database will be called "ChEMBL". There will be a monthly update cycle, so the acquisition does not only capture the current state, but the database is going to be extended. There are three parts (although they'll be combined eventually):
  • "DrugStore": interactions for 1500 drugs. Christoph says that he doesn't expect this to go much beyond what's already publicly available in DrugBank et al. today.
  • "CandiStore": 15,000 clinical leads
  • "StARLite": 500,000 medical chemistry leads. This is where most of the novelty (in terms of public data) lies. For this part, there are >5500 annotated targets, >3500 of which are proteins (the rest is e.g. tissues), and 2 million experimental bioactivities. The database contains bidirectional links to the literature on synthetic routes and assays for the ligands and descriptions of the targets.
The data will be first made available as database dumps, more user-friendly interfaces will be added later.

Two URLs of interest that I didn't know before: The ChEMBL blog and John Overington's lab homepage.

Other remarks about today will follow when I have a real internet connection (not just 6 kB/s via Bluetooth/GPRS for 9 ct/min) to do some more background research.

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