Drug and Clinical Candidate Drug Data in ChEMBL

IF 6.8 1区医学 Q1 CHEMISTRY, MEDICINAL

Journal of Medicinal Chemistry Pub Date : 2025-09-19 DOI:10.1021/acs.jmedchem.5c00920

Fiona M. I. Hunter*, , , Harris Ioannidis, , , A. Patrícia Bento, , , Nicolas Bosc, , , Sybilla Corbett, , , Eloy Felix, , , M. Paula Magarinos, , , Emma Manners, , , Ines A. Smit, , , Marleen de Veij, , , Noel M. O’Boyle, , , Barbara Zdrazil*, , and , Andrew R. Leach,

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Abstract

ChEMBL is a large-scale, open-access, FAIR database of bioactive molecules with drug-like properties. ChEMBL 35 contains 17,500 approved drugs, and drugs that are progressing through the clinical development pipeline. Drug curation has formed an integral part of the core offering of the ChEMBL database since its inception. The paper is a reference guide to present the principles of why the ChEMBL drug data has been curated in a particular manner so that data users can better understand the nature of the data. The drug data include information on: names, synonyms and trade names, chemical structure or biological sequence, data sources, indications, mechanisms, warnings and drug properties such as maximum phase of development, type of molecule, prodrug status and first approval. The integrated nature of the drug data within the context of a bioactivity resource enables the wide use of the data set in drug discovery, AI and machine learning.

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ChEMBL中的药物和临床候选药物数据

ChEMBL是一个大型的，开放获取的，具有药物性质的生物活性分子的FAIR数据库。ChEMBL 35包含17,500种已批准的药物和正在进行临床开发的药物。自成立以来，药物管理已成为ChEMBL数据库核心产品的一个组成部分。本文是一个参考指南，介绍了为什么ChEMBL药物数据以特定方式进行整理的原则，以便数据用户能够更好地理解数据的性质。药物数据包括以下信息：名称、同义词和商品名称、化学结构或生物序列、数据源、适应症、机制、警告和药物特性，如最大开发阶段、分子类型、前药状态和首次批准。在生物活性资源的背景下，药物数据的集成性质使得数据集在药物发现、人工智能和机器学习中得到广泛使用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Medicinal Chemistry 医学-医药化学

CiteScore

4.00

自引率

11.00%

发文量

804

审稿时长

1.9 months

期刊介绍： The Journal of Medicinal Chemistry is a prestigious biweekly peer-reviewed publication that focuses on the multifaceted field of medicinal chemistry. Since its inception in 1959 as the Journal of Medicinal and Pharmaceutical Chemistry, it has evolved to become a cornerstone in the dissemination of research findings related to the design, synthesis, and development of therapeutic agents. The Journal of Medicinal Chemistry is recognized for its significant impact in the scientific community, as evidenced by its 2022 impact factor of 7.3. This metric reflects the journal's influence and the importance of its content in shaping the future of drug discovery and development. The journal serves as a vital resource for chemists, pharmacologists, and other researchers interested in the molecular mechanisms of drug action and the optimization of therapeutic compounds.