The ChEMBL-og

We're speaking at the forthcoming EMBL Conference on Omics and Personalised Healthcare  in Heidelberg, held 16th to 18th February 2012. We'll present some of our recent work on pharmacogenetic variation, and some strategies on both data-mining and some of the implications for drug discovery.

A number of the ChEMBL team will be at the ACS in San Diego next March - we'll be giving a couple of talks -  one is one drug safety (jpo) one is on peptide SAR analysis and design (Patricia Bento) and the final one is on UniChem (Jon Chambers). So hopefully see you there! We'll be spending some time in the lab of one of our close collaborators - Mike Gilson at UCSD , but we're happy to meet up with others, give talks, training, etc . as time and travel schedules permit. So if you're interested in this, get in touch. Update: Fixed post, to reflect three accepted talks. PAPER ID: 20839 PAPER TITLE: "Drug combinations to reduce adverse drug reactions and improve intrapatient differences in response" DIVISION: CINF: Division of Chemical Information SESSION: Systems Chemical Biology and Other PAPER ID: 22715 PAPER TITLE: "UniChem: A prototype unified chemical structure cross-referencing and identifier tracking system" DIVISION: CINF: Divi...

We would like to announce the release of new version Kinase SARfari. The latest version has been updated using the chembl_12 data, which contains: Bioactivity datapoints: 503041 (+15%) Compounds: 54189 (+6%)   Various dumps of the data from Kinase and GPCR SARfari are also downloadable from the download page.  Of course, we welcome feedback from our users!

We used to use Spotfire DecisionSite for data visualisation, and liked it a lot - we've just found out there are some pretty major changes to the licensing; and are now looking for alternatives if we can't work out a way forward. So, any suggestions for good data exploration tools, preferably with some sort of chemistry capabilities. Ideally they would run natively on Mac OsX. Ideas in the comments please.....

Here's the equivalent view of drug approvals for 2011 so far - pretty similar picture in terms of the distribution of molecule classes - but remember this set of drug approvals, got their USANs assigned, on average about 3 to 4 years ago, so the sets are not strictly comparable, and of course, suffer from small absolute numbers....

As part of our tradition of making Xmas seasonal eCards to all our users - above is the December 2012 card. For the geeky amongst you, there may be an Easter Egg in the image file....

Registration is now open for a really interesting EMBO Workshop on the modulation of protein-protein interactions (ppi's). We're speaking, and will present some new stuff on annotation of ChEMBL with interacting domains, and a sort of classification of these into protein-protein interfaces (see some previous blog posts for some further details on this). The meeting is in the beautiful French harbour town of Roscoff - the traditional home of Onion Johnnies - well, I love onions, and my name is John, and I'll be there!

Due to a lot of wasted time in the past, my lab does not host or support applications to the Amgen Scholars Program, so please do not apply to us!

The NAR Database Issue is currently in full flow, and there are many excellent articles; one important one for ChEMBL is this paper from the group of our good friend Nicolas Le Novere , at the EBI. It addresses a really important problem in biological and chemical data integration through the generation of unique and stable identifiers for records in a data collection – these are MIRIAM identifiers (MIRIAM is an acronym for Minimum Information Required in the Annotation of Models Registry ( http://www.ebi.ac.uk/miriam ). Identifiers.org is a new service ( http://identifiers.org ) that is built upon the information stored in the MIRIAM Registry and which provides directly resolvable identifiers, in the form of Uniform Resource Locators (URLs). Resources such as this are essential components for ad hoc, distributed queries across disparate data sources, and a core component for semantic web development.  A link to the free pdf of the paper is here . ChEMBL is in identifiers....

A quick post to say that two of the best conferences in Europe next year are coordinating speakers and schedules for the Drug Discovery sessions to allow a really great line-up of talks and speakers, and to allow the best use of your (always too small!) travel budgets for conference attendance in these economically tough times. More later, but pencil both conferences into your diary now! MIPTEC 2012  - September 24th to 27th 2012, Basel, Switzerland EMBO Chemical Biology - September 26 to 29th 2012, Heidelberg, Germany.

I've just spent a great week in Cape Town , at UCT , visiting the lab of Kelly Chibale ; where there's lots of activity in academic drug discovery, and also at the Institute of Infectious Disease and Molecular Medicine . My first time in Africa, and it won't be my last!

So a big and heart-felt three thousand, seven hundred and eighty eight 'Thank Yous' to all the benevolent donors to the EBI Movember Team - The Bioinformoustachians . It was a lot of fun, the place is a lot hairier now, and there are more smiles on faces than at the start of the month. Mission accomplished by our International (hair)peace keeping force - The Victoria and George Crosses (respectively) are awarded to Francesco Iorio (sgt. 8th Italian light foot) and Remco Loos (cpl. 4th Dutch commando) for their epic struggle and hand-to-hand combat for first place in the fund-raising league table, and a ' mention in despatches ' is presented to Nicolas Le Novére (lt. 1st French prancers) for being the ' Top Gun ' amongst the faculty. The platoon is now returning home, and will soon be changing back into ' civvies ' (much to the relief of their partners and family). If any other large science data centres want to make a fight of it for Movember 201...

We are pleased to announce the release of ChEMBL_12. This latest version of the ChEMBL database contains: 1,222,969 compound records 1,077,189 distinct compounds 596,122 assays 5,654,847 bioactivities 8,703 targets 43,418 documents 7 data sources This release includes updates to the manually extracted Medicinal Chemistry literature, a number of published ADMET datasets (for metabolic enzymes and various transporters), updates to OrangeBook drug approvals and a partial update from PubChem BioAssay . ChEMBL_12 also contains a new deposited dataset of Malaria liver-stage screening data from Novartis-GNF (for more details on this dataset, please see ChEMBL-NTD website and the recent publication in Science ). Please refer to the ChEMBL_12 release notes for a more detailed description of all changes included in this release. You can download the data from the ChEMBL ftpsite: ftp://ftp.ebi.ac.uk/pub/databases/chembl/ChEMBLdb/latest/