The ChEMBL-og

There are now multiple formats and ways to access the ChEMBL data, and we have recently assigned DOIs to all available versions of ChEMBL (and will archive these on the ftp server, permanently). So when you publish use of ChEMBL, could you reference the following papers: ChEMBL Database A. Gaulton, L. Bellis, J. Chambers, M. Davies, A. Hersey, Y. Light, S. McGlinchey, R. Akhtar, A.P. Bento, B. Al-Lazikani, D. Michalovich, & J.P. Overington (2012) ‘ChEMBL: A Large-scale Bioactivity Database For Chemical Biology and Drug Discovery’ Nucleic Acids Res. Database Issue , 40 D1100-1107. DOI:10.1093/nar/gkr777 PMID:21948594 A.P. Bento, A. Gaulton, A. Hersey, L.J. Bellis, J. Chambers, M. Davies, F.A. Krüger, Y. Light, L. Mak, S. McGlinchey, M. Nowotka, G. Papadatos, R. Santos & J.P. Overington (2014) ‘The ChEMBL bioactivity database: an update’ Nucleic Acids Res . Database Issue , 42 1083-1090. DOI:10.1093/nar/gkt103 PMID: 24214965 myChEMBL R. Ochoa, M. Davies...

The numbers are in - the public vote (N=69, so quite small) was overwhelmingly (in roughly a 3:1 ratio) in favour of including registry numbers in ChEMBL/UniChem, as you will see from the screenshot above. There was some discussion (see Google+ and ChEMBL-og comments for details, as well as some Twitter response (it's pretty easy to hunt down if you are really really interested). So we will see what we can do.....

We've had a great response to our call for offers of venues to help us on a ChEMBL outreach tour, funded by the SMSDrug.net project. Things are shaping up pretty well, but we probably still have space for something in the Seattle area, and also space maybe for something in Philadelphia. We also will probably do both East and West coasts on the same trip, due to the very positive response. Get in touch if you are in the north-west, or north-east! jpo

We have some specific funding to do some training and outreach for ChEMBL (including UniChem and SureChEMBL). We would like to set something up on either the East or West coasts - the map above is the Google Analytics view for the blog (remember, we don’t run any analytics on the ChEMBL site, we respect your privacy). Based on this there are a couple of realistic options, and we can realistically only do one of these this year. West Coast - Seattle, Bay Area and San Diego.     or   East Coast - RTP, DC, Philly, New York, New Jersey and Boston. We are thinking of sometime in November or early December 2014. In order to make this work, we would need a local coordinator to arrange rooms, advertising to local interested users, and so forth, and also some assistance with logistics planning, and if you have access to special rates at hotels that would be great. We could run either a lecture/chalk-and-talk set of lectures at each location, or if you have ...

A very quick survey to add excitement to either your holiday or work-day! None of these sucker links, where there appears a 0.24% complete progress bar on the second page, it's just a simple yes/no question on whether it's a good idea to add CAS registry numbers to ChEMBL and/or UniChem. No promises that we could deliver this, but depending on what you vote for, we will consider our options. Update : Given the multiple channels out there, there are also comments on this on LinkedIn (in the ChUG - "ChEMBL User Group" group - why not join, if you're not already) and a couple on Google+. Update 2 : I'll let the poll run till the end of the week (Friday 8th 2014) - and then write something up on the results.

We are pleased to announce the release of ChEMBL_19 . This version of the database was prepared on 3rd July 2014 and contains: 1,637,862 compound records 1,411,786 compounds (of which 1,404,752 have molfiles) 12,843,338 bioactivities 1,106,285 bioassays 10,579 targets 57,156 abstracted documents Data can be downloaded from the ChEMBL ftpsite . Please see ChEMBL_19 release notes for full details of the changes in this release. New crop protection data We have now expanded the content of ChEMBL to include data relevant to crop protection research. Bioactivity data covering insecticides, fungicides and herbicides were extracted from a number of different journals such as J. Agric. Food. Chem., J. Pesticide Sci., Crop Protection and Pest Manag. Sci. The addition of this dataset to ChEMBL was funded by Syngenta . In total, more than 40K compound records and 245K activities were added in this dataset. These data are included in the 'Scientific Literature' data so...

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