The ChEMBL-og

An RSS feed has been set up for the ChEMBL-og NME Drug Approval Monographs .

Minimum Information Standards are an important feature in many aspects of science, and there is a rich history of the success of these in encouraging data interoperability across scientific resources and data analysis. An opinion paper has just been published in NRDD , that discusses bioactivity data. The paper itself seems to be open access (from my hotel room at least) - the link is here . %T Minimum information about a bioactive entity (MIABE) %J Nature Reviews Drug Discovery %V 10 %P 661-669 %D 2011 %A S. Orchard %A B. Al-Lazikani %A S. Bryant %A D. Clark %A E. Calder %A I. Dix %A O. Engkvist %A M. Forster %A A. Gaulton %A M. Gilson %A R. Glen %A M. Grigorov %A K. Hammond-Kosack %A L. Harland %A A. Hopkins %A C. Larminie %A N. Lynch %A R. K. Mann %A P. Murray-Rust %A E. Lo Piparo %A C. Southan %A C. Steinbeck %A D. Wishart %A H. Hermjakob %A J. Overington %A J. Thornton %O doi:10.1038/nrd3503

ATCC: C01EB19 Wikipedia: Icatibant On the August 25th 2011, the FDA approved Icatibant (trade name: Firazyr TM ), a bradykinin B2 receptor (B2R) antagonist indicated for the treatment of acute attacks of hereditary angioedema (HAE) in patients aged 18 or older. HAE is a rare genetic disease and is caused by low levels of C1-esterase inhibitor (C1-INH) , the major endogenous inhibitor and regulator of the protease plasma kallikrein and the key regulator of the Factor XII/kallikrein cascade. One component this cascade is the production of bradykinin by plasma kallikrein. During HAE attacks, disregulated activity of plasma kallikrein leads to excessive bradykinin production; bradykinin is a potent vasodilator, which s thought to be responsible for the characteristic HAE symptoms of localised swelling, inflammation and pain. Icatibant treats the clinical symptoms of HAE attack by selective- and competitively binding, as an antagonist, to the B2 bradykinin receptor (B2...

ATCC: L01XE15 Wikipedia: Crizotinib On the August 26th 2011, the FDA approved crizotinib (trade name: Xalkori ® Research code: PF-02341066), an anaplastic lymphoma kinase (ALK) inhibitor for the treatment of patients with locally advanced or metastatic non-small cell lung cancer ( NSCLC ) that is ALK-positive as detected by an approved FDA-approved test. Non-small cell lung carcinomas (NSCLC) are cancers of the epithelial cells in the lung and describe all types of lung carcinomas other than small cell carcinomas. NSCLCs make up 88% of all lung carcinomas (see Cancer Research UK pages ) and comprise genetically distinct classes of cancer, the most common are: Lung adenocarcinoma, large cell carcinoma and squamous cell carcinoma. Across the NSCLC types, some tumors harbour an ALK fusion protein. The EML4-ALK fusion gene has been shown to be affect the outcome of drug response and cells show resistance to EGFR inhibitors. C rizotinib is an orally-dosed recep...

We've added a cumulative list of the ChEMBL-og drug monographs to the ChEMBL web interface. As new drugs, more specifically new molecular entities (NMES)) are approved (currently in the US) we write a short, consistent monograph on each approval. Coverage is from 2009 onwards. These typically appear a few days after the approval. We also provide a set of assignments (Rule of Five, Chiral, Black Box Warnings, etc. ) for each drug. Some of these assignments are subjective, for example assigning a drug as natural product-derived is sometimes challenging. We try to keep these current, so there will be inconsistency between the views through the ChEMBL interface and on this page, but this is currently inevitable in our versioned release of ChEMBL. Any feedback on the view, data,  etc. would be gratefully received.

We are currently reviewing our internal release process for ChEMBL, and have a question. When we do a release, there are sometimes changes to the schema (we generally detail these in the release notes of previous releases) and also changes to deprecated items (targets or compounds that have changed or disappeared). We now also have a series of sites that use the ChEMBL data to provide new services, and these will invariably break (often both in and outbound links) as loading and processing of the ChEMBL data happens in these other systems. One of the ideas we are considering is to have a 'pre-release' of the forthcoming release to interested parties during our normal one or two week long testing period. This could allow a smoother release schedule, and also help us with support issues after releases, but I'm sure have some further problems for us. So, if you run a resource, using ChEMBL and would like to discuss this with us, or if you have other views, we'd be happy...

We will be recruiting a PhD student to start in October 2012. Details of the application process can be found at www.embl.org/phdprogramme . The deadlines are important - you will need to register by December 1st 2011, with a final deadline of 12th December 2011 . There is a lot of exciting research in chemical biology at EMBL , and ideas for potential PhD projects within the chembl group include: Design of biopharmaceuticals using rule-based approaches. Drug design strategies to improve drug safety. Multi-scale indexing, visualisation and navigation of chemical structures. Drug attrition analysed using systems biology and simulation approaches. However, we would be really keen to discuss your interests if you do apply. Contact us if you wish to discuss anything.