The ChEMBL-og

A number of you have asked for further details on the malaria postdoc project.... (details on how to apply, deadlines, etc can be found here ). Malaria remains one of the most significant causes of developing world mortality, and this global burden coupled with recent reports of parasites resistant to artemesinin, the most recently released anti-malarial, makes the search for new therapeutics an urgent priority. While the availability of multiple Plasmodium genome sequences has the potential to make a significant impact on malaria drug development, almost all previously successful therapies were empirically discovered and developed, and without a defined molecular target. Such entirely empirical-based discovery is now not considered practical, and so a hybrid approach of cell-based screening followed by target discovery for bioactive hit series is a compelling and practical way forward. Recently a number of very significant disclosures of HTS cell-based screening studies have occurr...

We have just published a brief editorial in Open Chemical Data entitled 'Role of open chemical data in aiding drug discovery and design' in the journal Future Medicinal Chemistry, the good news is that the article is free, and downloadable here %A A. Gaulton %A J.P. Overington %T Role of open chemical data in aiding drug discovery and design %J Fut. Med. Chem. %V 6 %P 903-907 %D 2010 %O ISSN 1756-8919

There is an opportunity to apply for a Postdoc. position under the joint supervision of John P. Overington (EMBL-EBI) and Julian Rayner (Sanger Centre). The project will use the recently published and publicly released HTS Malaria datasets , and attempt to predict and validate target assignments using a variety of computational and experimental approaches. The position would ideally suit an ambitious and skilled researcher interested in chemical and molecular biology. The deadline for applications is 15th August 2010 . Further details and the application process can be found here and here . I'd be happy to clarify anything about the project, just mail me.

We have released and update to the ChEMBLdb Interface , the most significant of all the changes is the inclusion of the Highcharts javascript charting library. If you are not familiar with this library have a look at the demo page to get an idea of its capabilities. In the ChEMBLdb interface we used the library to update the Target Browser page and introduced a scatter plot view for compound result sets. Target Browser Update The new target browser can seen below: Scatter Plot View For compound searches returning less than 1000 compounds users can switch from a tabular view to a chart view: Chart features include: Properties plotted on each axis can be updated, defaults to MW vs ALogP Compound colouring can updated, defaults number of Rule of Five violations Axis sliders can be used to 'zoom-in' to specific areas on the chart Clicking on a point in the scatter plot displays an image of the compound The axis sliders can be used...

ATC code: C05BB02 On March 30th, the FDA approved Polidocanol under the trade name Asclera. Polidocanol is a sclerosing agent indicated to treat uncomplicated spider veins ( varicose veins ≤1 mm in diameter) and uncomplicated reticular veins (varicose veins 1 to 3 mm in diameter) in the lower extremities. Varicose veins develop when the small valves inside the veins no longer work properly, allowing the blood to flow backwards and then pool in the vein. When injected intravenously, Polidocanol works by locally damaging the endothelium of the blood vessel, causing platelets to aggregate at the site of damage and attach to the venous wall. Eventually, a dense network of platelets, cellular debris and fibrin occludes the vessel, which is then replaced with connective fibrous tissue. As one would expect for this type of molecule and also the mechanism of action, there is believed to be no specific molecular target for Polidocanol. Polidocanol is a large 'small molecule' ...

ATC code: M05BX04 On June 2nd, the FDA approved Denosumab (previously known as AMG-162), a human monoclonal antibody against RANK-ligand , for the treatment of postmenopausal osteoporosis (PMO). The ATCC code is M05BX04 Osteoporosis is characterized by reduced bone mineral density and a degradation of the small-scale bone structure, leading to increased risk of bone fracture. Osteoporosis is a common disease, affecting primarily women aged 50 and above and are at high risk of fracturing their lumbar vertebrae, hips, wrists and ribs. Osteoporosis is estimated to cause 2 million fractures annually in the US. Bones undergo constant remodeling that can be understood as a process of simultaneous deconstruction of bone material by osteoclasts (these are big, mobile cells which derive from a common lineage with macrophages) and formation of mineral bone by osteoblasts . Both processes are in a dynamic equilibrium, and this equilibrium keeps the bone mineral density at a stable level....

We have uploaded 2 torrent files on to the BioTorrents website , one contains the chembl_04 flat files the other the chembl_04 mysql database. You can access the files here . More information about BioTorrents file sharing service can be found here . Thanks to Morgan Langille for setting up the service and answering a number of questions I had during upload process.

We have a number of posters available associated with the NRDD review 'How many drug targets are there?" available; if you would like one or two of these, please mail us