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As promised in the previous post, the ChEMBL target prediction models are now available to download from here. Furthermore, here is an IPython Notebook that showcases how the models can be used in Python. As usual, your feedback is very welcome. George...
We have just had a paper accepted in PLoS Computational Biology on the work we've done on allosteric modulators (first mentioned on the blog here).  The work is based on the mining of allosteric bioactivity points from ChEMBL_14. The data set of allosteric...
In case you haven't noticed, ChEMBL_18 has arrived. As usual, it brings new additions, improvements and enhancements both on the data/annotation, as well as on the interface. One of the new features is the target predictions for small molecule drugs. If you...

Most popular posts

We are pleased to announce the release of ChEMBL_11. This latest version of the ChEMBL database contains: 1,195,368 compound records1,060,258 distinct compounds 582,982 assays5,479,146 activities8,603 targets42,516 documents7 activity data sources You can download...
We are pleased to announce the release of ChEMBL_10. This latest version of the ChEMBL database contains: 1,118,566 compound records1,000,468 distinct compounds534,391 assays4,668,202 bioactivities8,372 targets40,624 documents6 data sources This release of...
We are pleased to announce the release of ChEMBL_13. This latest version of the ChEMBL database contains: 1,304,115 compound records1,143,682 distinct compounds617,681 assays6,933,068 bioactivities8,845 targets44,68 documents8 data sources This release includes...

Latest posts linking here

This have been introduced and cogitated upon in a number of places, including the usual NRDD 2011 FDA drug approvals article, but I will include open links from the ChEMBL Blog.  There is a lot of useful information and context in these, including target...
Last week, ChEMBL 13 was released, with even more data, data fixes, etc. Since my RDF for ChEMBL 09 my workflow has become more solid and uses more common ontologies, started using more common ontologies and ontologies I just like, such...
As mentioned by John Overington, the Joint EMBL-EBI/Wellcome Trust Course: Resources for Computational Drug Discovery on 2-5 July (see links here and here) is now open for registration. I'll be there as one of the trainers. From previous experience of similar...