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ChEMBL:用于药物发现的大型生物活性数据库。

ChEMBL: a large-scale bioactivity database for drug discovery.

机构信息

EMBL-European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.

出版信息

Nucleic Acids Res. 2012 Jan;40(Database issue):D1100-7. doi: 10.1093/nar/gkr777. Epub 2011 Sep 23.

Abstract

ChEMBL is an Open Data database containing binding, functional and ADMET information for a large number of drug-like bioactive compounds. These data are manually abstracted from the primary published literature on a regular basis, then further curated and standardized to maximize their quality and utility across a wide range of chemical biology and drug-discovery research problems. Currently, the database contains 5.4 million bioactivity measurements for more than 1 million compounds and 5200 protein targets. Access is available through a web-based interface, data downloads and web services at: https://www.ebi.ac.uk/chembldb.

摘要

ChEMBL 是一个开放数据数据库,包含大量类似药物的生物活性化合物的结合、功能和 ADMET 信息。这些数据是从定期发表的文献中手动提取的,然后进行进一步的整理和标准化,以最大限度地提高它们在广泛的化学生物学和药物发现研究问题中的质量和实用性。目前,该数据库包含 540 万种生物活性测量值,涉及超过 100 万种化合物和 5200 种蛋白质靶标。可以通过基于网络的界面、数据下载和网络服务访问:https://www.ebi.ac.uk/chembldb。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/91a9/3245175/c24248a8f49b/gkr777f1.jpg

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