The challenge of translating the huge amount of genomic and biochemical data into new drugs is a costly and challenging task. Historically, there has been comparatively little focus on linking the biochemical and chemical worlds. To address this need, we have developed ChEMBL, an online resource of small-molecule SAR (structure–activity relationship) data, which can be used to support chemical biology, lead discovery and target selection in drug discovery. The database contains the abstracted structures, properties and biological activities for over 700000 distinct compounds and in excess of more than 3 million bioactivity records abstracted from over 40000 publications. Additional public domain resources can be readily integrated into the same data model (e.g. PubChem BioAssay data). The compounds in ChEMBL are largely extracted from the primary medicinal chemistry literature, and are therefore usually ‘drug-like’ or ‘lead-like’ small molecules with full experimental context. The data cover a significant fraction of the discovery of modern drugs, and are useful in a wide range of drug design and discovery tasks. In addition to the compound data, ChEMBL also contains information for over 8000 protein, cell line and whole-organism ‘targets’, with over 4000 of those being proteins linked to their underlying genes. The database is searchable both chemically, using an interactive compound sketch tool, protein sequences, family hierarchies, SMILES strings, compound research codes and key words, and biologically, using a variety of gene identifiers, protein sequence similarity and protein families. The information retrieved can then be readily filtered and downloaded into various formats. ChEMBL can be accessed online at https://www.ebi.ac.uk/chembldb.
Skip Nav Destination
Article navigation
October 2011
-
Cover Image
Cover Image
- PDF Icon PDF LinkFront Matter
- PDF Icon PDF LinkTable of Contents
Conference Article|
September 21 2011
Collation and data-mining of literature bioactivity data for drug discovery
Louisa J. Bellis;
Louisa J. Bellis
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Ruth Akhtar;
Ruth Akhtar
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Bissan Al-Lazikani;
Bissan Al-Lazikani
†Computational Biology and Chemogenomics, Institute of Cancer Research, 15 Cotswold Road, Sutton, Surrey SM2 5NG, U.K.
Search for other works by this author on:
Francis Atkinson;
Francis Atkinson
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
A. Patricia Bento;
A. Patricia Bento
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Jon Chambers;
Jon Chambers
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Mark Davies;
Mark Davies
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Anna Gaulton;
Anna Gaulton
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Anne Hersey;
Anne Hersey
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Kazuyoshi Ikeda;
Kazuyoshi Ikeda
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Felix A. Krüger;
Felix A. Krüger
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Yvonne Light;
Yvonne Light
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Shaun McGlinchey;
Shaun McGlinchey
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Rita Santos;
Rita Santos
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
Benjamin Stauch;
Benjamin Stauch
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
Search for other works by this author on:
John P. Overington
John P. Overington
1
*Computational Chemical Biology, EMBL-EBI, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, U.K.
1To whom correspondence should be addressed (email jpo@ebi.ac.uk).
Search for other works by this author on:
Publisher: Portland Press Ltd
Received:
July 19 2011
Online ISSN: 1470-8752
Print ISSN: 0300-5127
© The Authors Journal compilation © 2011 Biochemical Society
2011
Biochem Soc Trans (2011) 39 (5): 1365–1370.
Article history
Received:
July 19 2011
Citation
Louisa J. Bellis, Ruth Akhtar, Bissan Al-Lazikani, Francis Atkinson, A. Patricia Bento, Jon Chambers, Mark Davies, Anna Gaulton, Anne Hersey, Kazuyoshi Ikeda, Felix A. Krüger, Yvonne Light, Shaun McGlinchey, Rita Santos, Benjamin Stauch, John P. Overington; Collation and data-mining of literature bioactivity data for drug discovery. Biochem Soc Trans 1 October 2011; 39 (5): 1365–1370. doi: https://doi.org/10.1042/BST0391365
Download citation file:
Sign in
Don't already have an account? Register
Sign in to your personal account
You could not be signed in. Please check your email address / username and password and try again.
Captcha Validation Error. Please try again.