The ChEMBL-og

Have you ever identified an interesting compound and wondered what else is known about it?   For example is there any bioactivity data on it in ChEMBL or PubChem?   Is there any toxicity data on it (CompTox)?   Then having found interesting data on a compound wondered if it can be purchased or whether it has been patented.   All this can be done using UniChem.   Interested?    Come along to our webinar on 29th March at 2pm BST  (3pm CEST, 9am EDT) You will however need to register by emailing chembl-help . Places are limited so please let us know as soon as possible if you register but are then unable to attend. If you want to know more about UniChem please read on. UniChem ( https://www.ebi.ac.uk/unichem/  is a simple system we have developed to cross-reference compounds across databases both internal to EMBL-EBI and externally. Currently we have cross-references to 140 million compounds in 30 different databases. Information about t...

We are looking to recruit a scientist to support our work for the Horizon 2020 project “ Coordinated Research Infrastructures Building Enduring Life-science services ” (CORBEL). The role is to facilitate scientists in their use of chemogenomics resources by enabling database searching and evaluation of data. To be responsible for liaising with scientists engaged in CORBEL and advising on the use of chemogenomics resources to progress their projects; To help in the identification and analysis of bioactivity data from multiple database resources; To construct and utilize appropriate workflows to facilitate the pharmacological profiling of molecules and chemotypes, the identification of potential off-target effects and the development of target prediction models; To identify interoperability gaps between resources and help with developing solutions; To organize and run appropriate training courses for scientists engaged in the CORBEL project;  For full details of the posit...

There is currently an opening for a Protein Computational Scientist to work on methods to assess and quantify the tractability (druggability) of potential new targets for drug discovery. This is a two year position funded by the Open Targets initiative. The appointee will work with scientists from the Open Targets partners to assess, validate and develop methods for quantifying target tractability with the ultimate goal of incorporating such methodologies into the target validation platform (https://www.targetvalidation.org/). The initial focus will be on “small molecule” tractability but we are also interested in other modalities in due course (e.g. antibody therapies). Many of the current methods to assess small molecule tractability are based on the use of 3D protein structures, but such information is only available for a subset of potential targets; a key component of the project is to determine robust methods and pipelines that can be applied to novel targets where there i...

We will be running a new series of webinars over the next few months. These will cover a range of topics including basic introductions to the Chemogenomics resources (ChEMBL, SureChEMBL, UniChem) as well as more detailed topics, a schema walkthrough and ChEMBL web services. The first webinar will be a basic introduction to ChEMBL and will be on 22nd February at 2pm GMT (3pm CET, 9am EST). If you would like to attend the webinar, please email to register . Please note, spaces are limited so please let us know as soon as possible if you register but are then unable to attend. We will post further details of upcoming webinars here, so watch this space! The ChEMBL Team

Wishing all of our many users and collaborators a very Merry Christmas and a Happy New Year! The ChEMBL Team

Within the ChEMBL database we spend a lot of time manually curating links between FDA approved drugs and their efficacy targets. With collaborators from the University of New Mexico and the Institute of Cancer Research, we have now published an analysis of these drug efficacy targets: Santos R, Ursu O, Gaulton A, Bento AP, Donadi RS, Bologa CG, Karlsson A, Al-Lazikani B, Hersey A, Oprea TI & Overington JP. A comprehensive map of molecular drug targets Nature Reviews Drug Discovery (2016) doi:10.1038/nrd.2016.230 In the article we address the complexities of assigning drug targets, describe the 667 human proteins and 189 pathogen proteins through which 1,578 FDA-approved drugs act and map each drug to its therapeutic indication via the WHO ATC classification system. We show that 70% of small molecule drugs still act through privileged families (GPCRs, ion channels, kinases and nuclear receptors), highlight the differences in innovation between different therapeutic areas,...

The latest ChEMBL database paper is now available online: http://nar.oxfordjournals.org/content/early/2016/11/28/nar.gkw1074.full This paper describes some of the additions to ChEMBL over the last few releases (ChEMBL_18 to ChEMBL_22) such as drug indications and clinical candidates, patent bioactivity data from BindingDB, drug metabolism information and richer assay annotation. A number of papers from our collaborators will also feature in the 2017 NAR database issue, so watch this space...