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在 ChEMBL 中进行药物安全数据编纂和建模:警示框和撤市药品。

Drug Safety Data Curation and Modeling in ChEMBL: Boxed Warnings and Withdrawn Drugs.

机构信息

European Bioinformatics Institute, European Molecular Biology Laboratory, Wellcome Genome Campus, Hinxton, Cambridge CB10 1SD, United Kingdom.

出版信息

Chem Res Toxicol. 2021 Feb 15;34(2):385-395. doi: 10.1021/acs.chemrestox.0c00296. Epub 2021 Jan 28.

DOI:10.1021/acs.chemrestox.0c00296
PMID:33507738
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7888266/
Abstract

The safety of marketed drugs is an ongoing concern, with some of the more frequently prescribed medicines resulting in serious or life-threatening adverse effects in some patients. Safety-related information for approved drugs has been curated to include the assignment of toxicity class(es) based on their withdrawn status and/or black box warning information described on medicinal product labels. The ChEMBL resource contains a wide range of bioactivity data types, from early "Discovery" stage preclinical data for individual compounds through to postclinical data on marketed drugs; the inclusion of the curated drug safety data set within this framework can support a wide range of safety-related drug discovery questions. The curated drug safety data set will be made freely available through ChEMBL and updated in future database releases.

摘要

已上市药品的安全性是一个持续关注的问题,一些常用处方药物在某些患者中会导致严重或危及生命的不良反应。已批准药物的安全性相关信息经过精心整理,包括根据其撤回状态和/或药品标签上描述的黑框警告信息分配的毒性类别。ChEMBL 资源包含广泛的生物活性数据类型,从单个化合物的早期“发现”阶段临床前数据到已上市药物的临床后数据;在这个框架内纳入经过精心整理的药物安全性数据集可以支持广泛的与安全性相关的药物发现问题。经过精心整理的药物安全性数据集将通过 ChEMBL 免费提供,并在未来的数据库版本中进行更新。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/c818976a0faf/tx0c00296_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/965321c38876/tx0c00296_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/42f2f38827de/tx0c00296_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/9ff334fff317/tx0c00296_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/c818976a0faf/tx0c00296_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/965321c38876/tx0c00296_0001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/42f2f38827de/tx0c00296_0002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/9ff334fff317/tx0c00296_0003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/81d2/7888266/c818976a0faf/tx0c00296_0004.jpg

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