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External links

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	==External links==		==External links==

	{{Wikidata property\|~~P592~~}}		{{Wikidata property\|P818}}
	*[https://www.ebi.ac.uk/chembldb ChEMBLdb]		*[https://www.ebi.ac.uk/chembldb ChEMBLdb]
	*[https://www.ebi.ac.uk/chembl/sarfari/kinasesarfari Kinase SARfari] {{Webarchive\|url=https://web.archive.org/web/20160515222915/https://www.ebi.ac.uk/chembl/sarfari/kinasesarfari \|date=2016-05-15 }}		*[https://www.ebi.ac.uk/chembl/sarfari/kinasesarfari Kinase SARfari] {{Webarchive\|url=https://web.archive.org/web/20160515222915/https://www.ebi.ac.uk/chembl/sarfari/kinasesarfari \|date=2016-05-15 }}

Fire: Created page with "{{Short description|Chemical database of bioactive molecules also having drug-like properties}} {{Use dmy dates|date=April 2022}} {{infobox biodatabase |logo = Image:chembl logo.png |description = Biological database |scope = Molecules with drug-like properties and biological activity |organism = |center = European Molecular Biology Laboratory |laboratory = {{flagicon|UK}} European Bioinformatics Institute |author = Andrew Leach, Team Leader 2016-Pr..."

2023-11-15T03:40:45Z

Created page with "{{Short description|Chemical database of bioactive molecules also having drug-like properties}} {{Use dmy dates|date=April 2022}} {{infobox biodatabase |logo = Image:chembl logo.png |description = Biological database |scope = Molecules with drug-like properties and biological activity |organism = |center = European Molecular Biology Laboratory |laboratory = {{flagicon|UK}} European Bioinformatics Institute |author = Andrew Leach, Team Leader 2016-Pr..."

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{{Short description|Chemical database of bioactive molecules also having drug-like properties}}
{{Use dmy dates|date=April 2022}}
{{infobox biodatabase
|logo = [[Image:chembl logo.png]]
|description = [[Biological database]]
|scope = Molecules with drug-like properties and [[biological activity]]
|organism =
|center = [[European Molecular Biology Laboratory]]
|laboratory = {{flagicon|UK}} [[European Bioinformatics Institute]]
|author = Andrew Leach, Team Leader 2016-Present; John Overington, Team Leader 2008-2015
|released = 2009
|standard =
|format =
|url = [https://www.ebi.ac.uk/chembl/ ChEMBL]
|pmid = 21948594
|download = [https://www.ebi.ac.uk/chembl/downloads/ Downloads]
|webservice = [https://www.ebi.ac.uk/chembl/ws ChEMBL Webservices]
|sql =
|sparql = [http://www.ebi.ac.uk/rdf/services/chembl/sparql ChEMBL EBI-RDF Platform]
|webapp =
|standalone =
|license = The ChEMBL data is made available on a [[Creative Commons Attribution-Share Alike]] 3.0 Unported Licence
|versioning = ChEMBL_28
|frequency =
|curation =
}}
'''ChEMBL''' or '''ChEMBLdb''' is a manually curated [[chemical database]] of [[Biological activity|bioactive]] molecules with drug inducing properties.<ref name=Gaultom>{{Cite journal | last =Gaulton | first =A | title =ChEMBL: a large-scale bioactivity database for drug discovery | journal =[[Nucleic Acids Research]] | volume = 40| issue = Database issue| pages = D1100-7| year =2011 | doi =10.1093/nar/gkr777| pmid=21948594 | pmc=3245175|display-authors=etal}}</ref>
It is maintained by the [[European Bioinformatics Institute]] (EBI), of the European Molecular Biology Laboratory ([[EMBL]]), based at the [[Wellcome Trust Genome Campus]], Hinxton, UK.

The database, originally known as StARlite, was developed by a biotechnology company called Inpharmatica Ltd. later acquired by [[Galapagos NV]]. The data was acquired for EMBL in 2008 with an award from The [[Wellcome Trust]],<ref>{{cite news |title=Open access drug discovery database launches with half a million compounds {{!}} Wellcome |url=https://wellcome.ac.uk/press-release/open-access-drug-discovery-database-launches-half-million-compounds |access-date=31 August 2019 |work=wellcome.ac.uk |date=18 January 2010}}</ref> resulting in the creation of the ChEMBL [[chemogenomics]] group at EMBL-EBI, led by John Overington.<ref name=Bender>{{Cite journal | last =Bender | first =A | title =Databases: Compound bioactivities go public | journal =[[Nature Chemical Biology]] | volume =6 | issue =5 | pages = 309| year =2010 | doi =10.1038/nchembio.354| doi-access =free }}</ref><ref name="pmid19194660">{{cite journal |author=Overington J |title=ChEMBL. An interview with John Overington, team leader, chemogenomics at the European Bioinformatics Institute Outstation of the European Molecular Biology Laboratory (EMBL-EBI). Interview by Wendy A. Warr |journal=J. Comput.-Aided Mol. Des. |volume=23 |issue=4 |pages=195–8 |date=April 2009 |pmid=19194660 |doi=10.1007/s10822-009-9260-9 |bibcode = 2009JCAMD..23..195W |s2cid=2946417 }}</ref>

== Scope and access ==

The ChEMBL database contains compound bioactivity data against drug targets. Bioactivity is reported in Ki, Kd, IC50, and EC50.<ref>{{cite journal|title=Mining the ChEMBL Database: An Efficient Chemoinformatics Workflow for Assembling an Ion Channel-Focused Screening Library
|journal=[[J. Chem. Inf. Model.]]| date= Oct 24, 2011| volume= 51| issue=10|pages= 2449–2454| doi= 10.1021/ci200260t|pmid=21978256|last1=Mok|first1=N. Yi| last2=Brenk| first2=Ruth| pmc=3200031}}</ref> Data can be filtered and analyzed to develop compound screening libraries for lead identification during drug discovery.<ref>{{cite journal|title=Lessons learnt from assembling screening libraries for drug discovery for neglected diseases| journal=[[ChemMedChem]]| date= Mar 2008| volume=3 | issue=3| pages=435–44|last1= Brenk|first1=R|last2=Schinpani|first2=A|last3=James|first3=D|last4=Krasowski|first4=A| doi=10.1002/cmdc.200700139| pmid=18064617|pmc=2628535}}</ref>

ChEMBL version 2 (ChEMBL_02) was launched in January 2010, including 2.4 million [[bioassay]] measurements covering 622,824 compounds, including 24,000 natural products. This was obtained from curating over 34,000 publications across twelve [[medicinal chemistry]] journals. ChEMBL's coverage of available bioactivity data has grown to become "the most comprehensive ever seen in a public database.".<ref name=Bender/> In October 2010 ChEMBL version 8 (ChEMBL_08) was launched, with over 2.97 million bioassay measurements covering 636,269 compounds.<ref>{{Citation
| last = ChEMBL-og
| title = ChEMBL_08 Released
| date = 15 November 2010
| url = http://chembl.blogspot.com/2010/11/chembl08-released.html
| access-date = 2010-11-15}}</ref>

ChEMBL_10 saw the addition of the [[PubChem]] confirmatory [[assays]], in order to integrate data that is comparable to the type and class of data contained within ChEMBL.<ref>{{Citation
| last = ChEMBL-og
| title = ChEMBL_10 Released
| date = 6 June 2011
| url = http://chembl.blogspot.com/2011/06/chembl-10-released.html
| access-date = 2011-06-09}}</ref>

ChEMBLdb can be accessed via a web interface or downloaded by [[File Transfer Protocol]]. It is formatted in a manner amenable to computerized [[data mining]], and attempts to standardize activities between different publications, to enable comparative analysis.<ref name="Gaultom" /> ChEMBL is also integrated into other large-scale chemistry resources, including [[PubChem]] and the [[ChemSpider]] system of the [[Royal Society of Chemistry]].

==Associated resources==
In addition to the database, the ChEMBL group have developed tools and resources for data mining.<ref name=Bellis>{{Cite journal | last =Bellis | first =L J | title =Collation and data-mining of literature bioactivity data for drug discovery. | journal =[[Biochemical Society Transactions]] | volume = 39 | issue = 5| pages = 1365–1370 | year =2011 | doi =10.1042/BST0391365|display-authors=etal | pmid=21936816}}</ref> These include Kinase SARfari, an integrated chemogenomics workbench focussed on [[kinases]]. The system incorporates and links sequence, structure, compounds and [[Screening (medicine)|screening data]].

GPCR SARfari is a similar workbench focused on [[GPCR]]s, and ChEMBL-Neglected Tropical Diseases (ChEMBL-NTD) is a repository for [[Open Access movement|Open Access]] primary screening and medicinal chemistry data directed at [[Endemism|endemic]] [[tropical diseases]] of the developing regions of the Africa, Asia, and the Americas. The primary purpose of ChEMBL-NTD is to provide a freely accessible and permanent archive and distribution centre for deposited data.<ref name=Bender/>

July 2012 saw the release of a new [https://www.ebi.ac.uk/chembl/malaria/ malaria data service] {{Webarchive|url=https://web.archive.org/web/20160730041439/https://www.ebi.ac.uk/chembl/malaria/ |date=2016-07-30 }}, sponsored by the Medicines for Malaria Venture ([http://www.mmv.org/ MMV]), aimed at researchers around the globe. The data in this service includes compounds from the Malaria Box screening set, as well as the other donated malaria data found in ChEMBL-NTD.

[http://chembl.blogspot.co.uk/2013/10/chembl-virtual-machine-aka-mychembl.html myChEMBL], the ChEMBL virtual machine, was released in October 2013 to allow users to access a complete and free, easy-to-install cheminformatics infrastructure.

In December 2013, the operations of the SureChem patent informatics database were transferred to EMBL-EBI. In a portmanteau, SureChem was renamed SureChEMBL.

2014 saw the introduction of the new resource [https://web.archive.org/web/20151106070004/https://www.ebi.ac.uk/chembl/admesarfari ADME SARfari] - a tool for predicting and comparing cross-species ADME targets.<ref name=Davies>{{Cite journal | last =Davies | first =M | title =ADME SARfari: Comparative Genomics of Drug Metabolising Systems. |journal =[[Bioinformatics (journal)|Bioinformatics]] | volume =31 | issue =10 | pages =1695–1697 | doi = 10.1093/bioinformatics/btv010| pmid =25964657 |display-authors=etal| pmc =4426839| year =2015 }}</ref>

==See also==
*[http://www.ebi.ac.uk/training/online/course/chembl-quick-tour ChEMBL: Quick Tour on EBI Train OnLine]
*[[ChEBI]]
*[[DrugBank]]

==References==
{{reflist|30em}}

==External links==

{{Wikidata property|P592}}
*[https://www.ebi.ac.uk/chembldb ChEMBLdb]
*[https://www.ebi.ac.uk/chembl/sarfari/kinasesarfari Kinase SARfari] {{Webarchive|url=https://web.archive.org/web/20160515222915/https://www.ebi.ac.uk/chembl/sarfari/kinasesarfari |date=2016-05-15 }}
*[https://web.archive.org/web/20170707155137/https://www.ebi.ac.uk/chemblntd ChEMBL-Neglected Tropical Disease Archive]
*[https://web.archive.org/web/20180126094043/https://www.ebi.ac.uk/chembl/sarfari/gpcrsarfari GPCR SARfari]
*[http://chembl.blogspot.com/search/label/Peptide%20Drugs The ChEMBL-og] Open data and drug discovery blog run by the ChEMBL team.

{{Wellcome Trust}}
{{二次利用|date=18 August 2023}}
[[Category:Biological databases]]
[[Category:Chemical databases]]
[[Category:Science and technology in Cambridgeshire]]
[[Category:South Cambridgeshire District]]
[[Category:Wellcome Trust]]

ChEMBL - Revision history

Fire: /* External links */