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,
{"title":"ChEMBL中的药物和临床候选药物数据","authors":"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, ","doi":"10.1021/acs.jmedchem.5c00920","DOIUrl":null,"url":null,"abstract":"<p >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.</p>","PeriodicalId":46,"journal":{"name":"Journal of Medicinal Chemistry","volume":"68 19","pages":"19800–19827"},"PeriodicalIF":6.8000,"publicationDate":"2025-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.5c00920","citationCount":"0","resultStr":"{\"title\":\"Drug and Clinical Candidate Drug Data in ChEMBL\",\"authors\":\"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, \",\"doi\":\"10.1021/acs.jmedchem.5c00920\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >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.</p>\",\"PeriodicalId\":46,\"journal\":{\"name\":\"Journal of Medicinal Chemistry\",\"volume\":\"68 19\",\"pages\":\"19800–19827\"},\"PeriodicalIF\":6.8000,\"publicationDate\":\"2025-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://pubs.acs.org/doi/pdf/10.1021/acs.jmedchem.5c00920\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Medicinal Chemistry\",\"FirstCategoryId\":\"3\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jmedchem.5c00920\",\"RegionNum\":1,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"CHEMISTRY, MEDICINAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Medicinal Chemistry","FirstCategoryId":"3","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jmedchem.5c00920","RegionNum":1,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MEDICINAL","Score":null,"Total":0}
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.
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.
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