The ChEMBL database in 2017

被引：1570

作者：

Gaulton, Anna ^{[1
]}

Hersey, Anne ^{[1
]}

Nowotka, Michal ^{[1
]}

Bento, A. Patricia ^{[1
,2
]}

Chambers, Jon ^{[1
]}

Mendez, David ^{[1
]}

Mutowo, Prudence ^{[1
]}

Atkinson, Francis ^{[1
]}

Bellis, Louisa J. ^{[1
,3
]}

Cibrian-Uhalte, Elena ^{[1
]}

Davies, Mark ^{[1
,4
]}

Dedman, Nathan ^{[1
,5
]}

Karlsson, Anneli ^{[1
,4
]}

Magarinos, Maria Paula ^{[1
,2
]}

Overington, John P. ^{[1
,4
]}

Papadatos, George ^{[1
,6
]}

Smit, Ines ^{[1
]}

Leach, Andrew R. ^{[1
]}

机构：

[1] European Bioinformat Inst, European Mol Biol Lab, Wellcome Genome Campus, Hinxton CB10 1SD, Cambs, England

[2] Open Targets, Wellcome Genome Campus, Hinxton CB10 1SD, Cambs, England

[3] Univ Cambridge, Dept Genet, Downing St, Cambridge CB2 3EH, England

[4] BenevolentAI, 40 Churchway, London NW1 1LW, England

[5] Local Measure, 87 Leonard St, London EC2A 4QS, England

[6] GlaxoSmithKline, Med Res Ctr, Gunnels Wood Rd, Stevenage SG1 2NY, Herts, England

来源：

NUCLEIC ACIDS RESEARCH | 2017年 / 45卷 / D1期

基金：

英国惠康基金; 美国国家卫生研究院;

关键词：

BIOASSAY ONTOLOGY BAO; DRUG DISCOVERY; MEDICINAL CHEMISTRY; SCREENING LIBRARIES; NEGLECTED DISEASES; ATTRITION RATES; UNITED-STATES; PHASE-II; TARGET; SAFETY;

D O I：

10.1093/nar/gkw1074

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

ChEMBL is an open large-scale bioactivity database (https://www.ebi.ac.uk/chembl), previously described in the 2012 and 2014 Nucleic Acids Research Database Issues. Since then, alongside the continued extraction of data from the medicinal chemistry literature, new sources of bioactivity data have also been added to the database. These include: deposited data sets from neglected disease screening; crop protection data; drug metabolism and disposition data and bioactivity data from patents. A number of improvements and new features have also been incorporated. These include the annotation of assays and targets using ontologies, the inclusion of targets and indications for clinical candidates, addition of metabolic pathways for drugs and calculation of structural alerts. The ChEMBL data can be accessed via a web-interface, RDF distribution, data downloads and RESTful web-services.

引用

页码：D945 / D954

页数：10

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