The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods

被引：371

作者：

Zdrazil, Barbara ^{[1
]}

Felix, Eloy ^{[1
]}

Hunter, Fiona ^{[1
]}

Manners, Emma J. ^{[1
]}

Blackshaw, James ^{[1
]}

Corbett, Sybilla ^{[1
]}

de Veij, Marleen ^{[1
]}

Ioannidis, Harris ^{[1
]}

Lopez, David Mendez ^{[1
]}

Mosquera, Juan F. ^{[1
]}

Magarinos, Maria Paula ^{[1
]}

Bosc, Nicolas ^{[1
]}

Arcila, Ricardo ^{[1
]}

Kiziloeren, Tevfik ^{[1
]}

Gaulton, Anna ^{[1
]}

Bento, A. Patricia ^{[1
]}

Adasme, Melissa F. ^{[1
]}

Monecke, Peter ^{[2
]}

Landrum, Gregory A. ^{[3
]}

Leach, Andrew R. ^{[1
]}

机构：

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

[2] Sanofi, R&D, Preclin Safety, Ind Pk Hochst, D-65926 Frankfurt, Germany

[3] Swiss Fed Inst Technol, Dept Chem & Appl Biosci, CH-8093 Zurich, Switzerland

来源：

NUCLEIC ACIDS RESEARCH | 2023年 / 52卷 / D1期

基金：

美国国家卫生研究院; 英国惠康基金;

关键词：

DATA CURATION;

D O I：

10.1093/nar/gkad1004

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 (https://www.ebi.ac.uk/chembl/) is a manually curated, high-quality, large-scale, open, FAIR and Global Core Biodata Resource of bioactive molecules with drug-like properties, previously described in the 2012, 2014, 2017 and 2019 Nucleic Acids Research Database Issues. Since its introduction in 2009, ChEMBL's content has changed dramatically in size and diversity of data types. Through incorporation of multiple new datasets from depositors since the 2019 update, ChEMBL now contains slightly more bioactivity data from deposited data vs data extracted from literature. In collaboration with the EUbOPEN consortium, chemical probe data is now regularly deposited into ChEMBL. Release 27 made curated data available for compounds screened for potential anti-SARS-CoV-2 activity from several large-scale drug repurposing screens. In addition, new patent bioactivity data have been added to the latest ChEMBL releases, and various new features have been incorporated, including a Natural Product likeness score, updated flags for Natural Products, a new flag for Chemical Probes, and the initial annotation of the action type for similar to 270 000 bioactivity measurements. [GRAPHICS] .

引用

页码：D1180 / D1192

页数：13

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