2024 年的 BindingDB:蛋白质与小分子结合数据的 FAIR 知识库。

IF 16.6 2区 生物学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY
Tiqing Liu, Linda Hwang, Stephen K Burley, Carmen I Nitsche, Christopher Southan, W Patrick Walters, Michael K Gilson
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引用次数: 0

摘要

BindingDB(bindingdb.org)是一个可通过网络访问的公共数据库,收录了实验测得的小分子与蛋白质之间的结合亲和力,支持药物化学、生化途径注释、人工智能模型训练和计算化学方法开发等多种应用。本次更新报告了自 2016 年上一次审查以来的显著增长和增强。值得注意的是,数据库目前包含 290 万个结合测量值,涵盖 130 万种化合物和数千个蛋白质靶标。这一增长主要归功于我们对美国专利数据的独特关注,这产生了大量新颖的结合数据。最近的改进包括按照响应式网页设计原则改造了网站,增强了搜索和过滤功能,提供了新的数据下载选项和网络服务,并建立了一个在分散网站上复制的长期数据档案库。我们还讨论了 BindingDB 相对于相关资源的定位、其开放数据共享政策、从数据集中获得的启示以及未来增长和发展计划。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
BindingDB in 2024: a FAIR knowledgebase of protein-small molecule binding data.

BindingDB (bindingdb.org) is a public, web-accessible database of experimentally measured binding affinities between small molecules and proteins, which supports diverse applications including medicinal chemistry, biochemical pathway annotation, training of artificial intelligence models and computational chemistry methods development. This update reports significant growth and enhancements since our last review in 2016. Of note, the database now contains 2.9 million binding measurements spanning 1.3 million compounds and thousands of protein targets. This growth is largely attributable to our unique focus on curating data from US patents, which has yielded a substantial influx of novel binding data. Recent improvements include a remake of the website following responsive web design principles, enhanced search and filtering capabilities, new data download options and webservices and establishment of a long-term data archive replicated across dispersed sites. We also discuss BindingDB's positioning relative to related resources, its open data sharing policies, insights gleaned from the dataset and plans for future growth and development.

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来源期刊
Nucleic Acids Research
Nucleic Acids Research 生物-生化与分子生物学
CiteScore
27.10
自引率
4.70%
发文量
1057
审稿时长
2 months
期刊介绍: Nucleic Acids Research (NAR) is a scientific journal that publishes research on various aspects of nucleic acids and proteins involved in nucleic acid metabolism and interactions. It covers areas such as chemistry and synthetic biology, computational biology, gene regulation, chromatin and epigenetics, genome integrity, repair and replication, genomics, molecular biology, nucleic acid enzymes, RNA, and structural biology. The journal also includes a Survey and Summary section for brief reviews. Additionally, each year, the first issue is dedicated to biological databases, and an issue in July focuses on web-based software resources for the biological community. Nucleic Acids Research is indexed by several services including Abstracts on Hygiene and Communicable Diseases, Animal Breeding Abstracts, Agricultural Engineering Abstracts, Agbiotech News and Information, BIOSIS Previews, CAB Abstracts, and EMBASE.
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