Monday 9 July 2012

Rocking with ChEMBL at Resources for Computational Drug Discovery

Last week I was one of the trainers at the Joint EMBL-EBI/Wellcome Trust Course: Resources for Computational Drug Discovery organised by the ChEMBL team. I covered the topics of cheminformatics and protein-ligand docking (see next post).

As with previous occasions, I really enjoy participating in this course as it's an excellent opportunity to meet a really diverse bunch of people from all over the world. And that's just the ChEMBL group (just kiddin'). I also found the talks on early-early stage drug discovery very interesting (Mike Barnes - target validation, Anna Gaulton - druggability) as the holistic approach used in industry couldn't be more different from the approach often seen in academia, where a researcher just falls in love with a particular target (as Bissan Al-Lazikani put it) and will pursue it in the face of evidence that it may be a non-runner. Andreas Bender and John Irwin spoke about contrasting methods of target prediction for a particular ligand, one based on physicochemical properties of the binding site, and the other completely ligand-based (SEA) - this is an area that seems to have only developed in recent years. Another interesting session was when John Overington led the participants in a review of recently proposed repurposed drugs for neglected disease - it seems that half the battle is identifying suitable candidates (i.e. not just those with efficacy).

On the last day we all received a parting gift from the organisers, a stick of rock candy. John Overington recommended checking with customs before bringing it through as some of the compounds may be illegal in some jurisdictions: