The ChEMBL-og

So, some great news for those of you that use UniProt - there are now links to the corresponding target pages in  ChEMBL in there. Here's the link ( http://www.uniprot.org/uniprot/?query=database%3AChEMBL&sort=score ) to the list of ChEMBL targets that are in Uniprot. And there are links to ChEMBL in the Cross References section. jpo

This week, our ChEMBL NAR Database paper made the milestone of over a hundred citations (in less than a year too). This made us all very, very happy, and for a few moments, we rested our fingers from our keyboards, and used our them instead to grasp a mug of coffee/tea; but only for a few seconds, before we got back to mixing and baking and cooking ChEMBL 15 for you all. Here's a list to the current citations of Gaulton et al., NAR Database, 40 , D1100-D1107, 2012 . Remember this is an Open Access paper. Please keep, keeping us happy by using our work, it's probably the biggest satisfaction we can get :)

As part of the ChEMBL groups involvement in the OpenPhacts project, a representative from the ChEMBL team will be attending SWAT4LS next week. As well as hacking and learning about new Semantic technologies there may be time to catch up with ChEMBL users also attending the workshop. So if you would like to hear about what we are doing with the Semantic Web, RDF or just have a general chat about ChEMBL, please get in touch .

On November 6, the  FDA approved   T ofacitinib  citrate (Trade Name:  XELJANZ® ; Research code: CP-690550, ChEMBL :  CHEMBL221959 , PubChem:  CID9926791 , DrugBank:  DB08183 , ChemSpider:  8102425 )  to treat moderately to severely active  Rheumatoid Arthritis  (RA). It is orally administered and may be used as monotherapy agent or in combination of non-biologic  DMARDs . About 1% of the world-wide population is affected by  rheumatoid arthritis .  RA affects predominantly women ( three times more susceptible than men ) and is more frequent between ages 40 and 50, but people of any age can be affected . Other approved drugs in this commercially competitive sector include  Adalimumab (Trade Name:   Humira , ChEMBL: CHEMBL1201580 , DrugBank: DB00051 ) , Etanercept (Trade Name:  Enbrel ,  ChEMBL: CHEMBL1201572 , DrugBank: DB00005 ) , Infliximab (Trade Name:  Remic...

The testing and QC pixies have been really busy with Open ChEMBL - the OSDODS virtual machine appliance - this has made us aware of the support questions we're likely to get, and so we'd like to build our knowledge-base of support issues with a small pilot release, prior to facing a lot of queries about VirtualBox , ifconfig etc. If you are interested in getting early access to Open ChEMBL, and have experience in configuration of vm's in heterogeneous environments - please get in touch .

The Drugs for Neglected Diseases initiative (DNDi) and Medicines for Malaria Venture (MMV) announce today the identification of three chemical series targeting the treatment of deadly neglected tropical diseases (NTDs), through DNDi’s screening of MMV’s open access Malaria Box. The resulting DNDi screening data are among the first data generated on the Malaria Box to be released into the public domain, exemplifying the potential of openly sharing drug development data for neglected patients. The open access Malaria Box is an MMV initiative launched in December 2011 to catalyse drug discovery for malaria and neglected diseases. It contains 400 molecules, selected by experienced medicinal chemists to offer the broadest chemical diversity possible and is available free of charge. In return, MMV requests that any data gleaned from research on the Malaria Box are shared in the public domain within two years. To date, more than 100 Malaria Boxes have been delivered to over 20 count...

For many classically 'undruggable' targets, there is sometimes the prospect of the discovery and optimisation of allosteric regulators, these can offer advantages in more selective target regulation, or improve the drug-like properties of compounds that bind to the allosteric site. However, allosteric regulators are often discovered via serendipity, and many screens are not configured optimally to identify allosteric regulators. As part of the SMSdrug.net grant we are involved in, there is an Allostery Workshop taking place at the University of Edinburgh on 4th December 2012 . The Workshop, sponsored by the British Council, involves an extensive delegation of scientists from Turkey led by Burak Erman, Koc University , Istanbul and will bring together a diverse area of disciplines including Biology, Chemistry, Computer Science, Informatics, Mathematics and Medicine. The program for the day will include presentations and poster session. Gerard Van Westen from the group...