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:


RM said...

That's an ingredients list that makes you go "Eeeeee!"

Let's see:

E122* - Azorubine (red azo dye) - Disodium 4-hydroxy-2-[(E)-(4-sulfonato-1-naphthyl)diazenyl]naphthalene-1-sulfonate

E124* - Ponceau 4R (red azo dye) - Trisodium (8Z)-7-oxo-8-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]naphthalene-1,3-disulfonate

E142 - Green S (green triarylmethane dye) - Sodium 4-[(4-dimethylaminophenyl)-(4-dimethylazaniumylidene-1-cyclohexa-2,5-dienylidene)methyl]-3-hydroxynaphthalene-2,7-disulfonate

E102* - Tartrazine (yellow azo dye) - Trisodium (4E)-5-oxo-1-(4-sulfonatophenyl)-4-[(4-sulfonatophenyl)hydrazono]-3-pyrazolecarboxylate
E132 - Indigo carmine (blue indigo dye) - 3,3'-dioxo-2,2'-bis-indolyden-5,5'-disulfonic acid disodium salt

E110 - Sunset Yellow FCF (yellow azo dye) - Disodium 6-hydroxy-5-[(4-sulfophenyl)azo]-2-naphthalenesulfonate

E129* - Allura Red AC (red azo dye) - Disodium 6-hydroxy-5-((2-methoxy-5-methyl-4-sulfophenyl)azo)-2-naphthalenesulfonate

E171 - Titanium dioxide (titanium dioxide) - Titanium dioxide

E155 - Brown HT (brown diazo dye) - Disodium 4-[(2E)-2-[(5Z)-3-(hydroxymethyl)-2,6-dioxo-5-[(4-sulfonatonaphthalen-1-yl)hydrazinylidene]-1-cyclohex-3-enylidene]hydrazinyl]naphthalene-1-sulfonate

E133 - Brilliant Blue FCF (blue triphenylmethane dye) - Ethyl-[4-[[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]-(2-sulfophenyl)methylidene]-1-cyclohexa-2,5-dienylidene]-[(3-sulfophenyl)methyl]azanium

*(May have adverse effect on children's attention)

Noel O'Boyle said...

Nice. I love the taste of red azo dye in the morning.

But what's all this about blue dyes - it's false advertising!!