The ChEMBL-og

  If you use ChEMBL via the interface and are interested in programmatic approaches then join  our  webinar   on November 10th @ 15:30 to find out more ! In this webinar, we'll provide an overview of the ChEMBL and UniChem APIs and work through some common examples. In the meantime, don’t forget that we have further documentation on our  web services  as well as a recent ChEMBL  webinar, a Blog and series of  FAQs .  Questions? Send us a message through the  Helpdesk .

For those of you who use the safari browser  as part of your normal work, Matt Swain has written a plugin that you might find useful. You simply highlight words within a page, right-click, and then a box pops up with the option to search chembl for that chemical structure (using the selected text as the query). Matt also wrote similar plugins for C hemSpider , PubChem and OPSIN . These, and more, are available here . Thanks Matt!

A simple cross post from the /chemical/structure Blog - the guys have done a great job of setting up a python queryable version of the ChEMBL data. Here's the link !

We have recently released a set of RESTful Web Services , which give users programmatic access to the ChEMBL data. During the Small Molecule Bioactivity course we hosted earlier in the year, and in a number of subsequent ChEMBL webinars, we've been asked if it is possible to use these new services in Pipeline Pilot , the short answer is yes . To help users get started we have created a simple protocol, which you can download , use and modify (the license for this, for those interested is CC0 ). Remember to save the file on your disk - the link itself will look goofy in your browser. The protocol will retrieve data for a list of ChEMBLids and return a list of bioactivity and compound data in an html table. We will be interested to hear how you get on, so tell us about any changes/enhancements you would make to the protocol, we're convinced it can be improved. Over the coming months you can expect the set of ChEMBL Web Services to grow. We will keep you informed of any ...

We are pleased to announce that we have updated the ChEMBL RESTful Web Service API ( application programming interface ) with some more of the features that you, the ChEMBL users requested. In particular, we have added support for the: Retrieval of results in JSON data format Searching of compounds by Standard InChiKey Searching of targets by UniProt and RefSeq  identifiers Sample urls: Retrieve a compound record in JSON format - https://www.ebi.ac.uk/chemblws/compounds/CHEMBL1.json Search for a compound based on a given Standard InChiKey - https://www.ebi.ac.uk/chemblws/compounds/stdinchikey/QFFGVLORLPOAEC-SNVBAGLBSA-N Search for a target based on a given UniProt accession - https://www.ebi.ac.uk/chemblws/targets/uniprot/Q13936 Search for a target based on a given RefSeq accession and return it in JSON format - https://www.ebi.ac.uk/chemblws/targets/refseq/NP_001128722.json In addition to those new features we have added some example Perl and Python scripts to...

We are pleased to announce the release of the ChEMBL RESTful Web Service API ( application programming interface ). The first release provides the functionality to support programmatic retrieval of ChEMBLdb compound, target, assay, and bioactivity data. In the coming weeks and months we will extend the feature set of the REST API to support: Searching of compounds with SMILES, InChI keys, including substructure and similarity searches Searching of targets by protein identifiers Retrieval of results in JSON format We have provided a documentation page that describes the API functionality in more detail and also describes how to get started with using our java client to access API: https://www.ebi.ac.uk/chembldb/index.php/ws . Sample urls: Retrieve a compound record - https://www.ebi.ac.uk/chemblws/compounds/CHEMBL1 Retrieve a target record - https://www.ebi.ac.uk/chemblws/targets/CHEMBL2477 Retrieve an assay record - https://www.ebi.ac.uk/chemblws/assays/CHEMBL1217643 As alw...