I'm just back from an EBI workshop on Small Molecule Bioactivities where I was invited to talk on protein-ligand docking. The workshop was mainly focused on introducing the participants to the databases being maintained and developed by the ChEMBL team at the EBI. This team is lead by John Overington who blogs over at the ChEMBL-og.The ChEMBL databases (ChEMBLdb and Kinase SARfari) are well worth checking out, and they have a very active team working on additional databases right now including one on SAR data for GPCRs, and another with information on clinical candidates. Apparently, the databases are designed to be easy to integrate with existing in-house proprietary data and this has already been done at the Institute for Cancer Research. At some point, they will be releasing a public interface to some of this data called CanSAR.
One interesting feature of this meeting was the number of systems biology people present, rather than hard-core cheminformaticians. These were PhD students and postdocs trying to integrate information from many different sources including small-molecule information.
I thought it was a great meeting, and I will be keeping an eye out for similar workshops in future. Word on the street is that Rajarshi will be over in mid-May to present a workshop on Cheminformatics in R so I might be back here again soon. That will cover RCDK and RPubChem among other topics (see links in an earlier blog post). I'll add a link here when registration opens.
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