ChEMBL Resources

The SARfaris: GPCR, Kinase, ADME

Monday, 4 October 2010

DrugEBIlity - Structure-based component

Following some successful initial testing and feedback, we have opened up the Structure-based scoring component for full Open Access - please be aware that this is still be considered to be in a test phase, since the coding pixies are still tinkering away in the background. This used to be known as Strudle, which is a name we will not use externally for structure-based assessment methods - The overall name for the druggability services from the ChEMBL group at the EMBL-EBI will be known as DrugEBIlity - cool name eh? It's got EBI in there, obeys a reasonable linguistic construction (it may even be a heterograph, but I'm not sure), is an atrocious pun, and states our view that drugability has one G. Remember that there is a capital I next the the lowercase l.....

The current portal allows you to search with a sequence, with a PDB code, or to upload a structure of your own. We are still establishing a reasonable capacity and farm priorities for uploaded structures, so please be considerate of other that may wish to use the service. We will keep an eye on the error logs and improve error reporting. If you have any questions, please use the normal Chembl support email address.

If you are interested in using the DrugEBIlity web service as part of your research, you are strongly encouraged to look out on the blog for announcements on a couple of webinars we will be running, which will detail what is actually going on, some limitations with the current implementation, and also some of our experience (e.g. do not use it on homology models and expect to get something useful, unless you have been really careful in your modelling). Remember the scoring is based on the conformational state of the protein structure that is analysed, so try and look at other known protein structures to see if there is potentially an induced, or cryptic 'drugable' site. Finally, bear in mind that it is a statistical method, with some error, it is not meant to be definitive, but acts as a guide.

The intent is to provide download of both the database and also the software, but quite a lot of localization will be required, and providing this capability will depend on the level of demand from the user community.

The licensing for DrugEBIlity is under the conditions of the standard EMBL-EBI Terms of Use, and our standard Creative Commons - Attribution Share-Alike 3.0 Unported license.

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