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PubChem 2023 更新。

PubChem 2023 update.

机构信息

National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Department of Health and Human Services, Bethesda, MD, 20894, USA.

出版信息

Nucleic Acids Res. 2023 Jan 6;51(D1):D1373-D1380. doi: 10.1093/nar/gkac956.

DOI:10.1093/nar/gkac956
PMID:36305812
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9825602/
Abstract

PubChem (https://pubchem.ncbi.nlm.nih.gov) is a popular chemical information resource that serves a wide range of use cases. In the past two years, a number of changes were made to PubChem. Data from more than 120 data sources was added to PubChem. Some major highlights include: the integration of Google Patents data into PubChem, which greatly expanded the coverage of the PubChem Patent data collection; the creation of the Cell Line and Taxonomy data collections, which provide quick and easy access to chemical information for a given cell line and taxon, respectively; and the update of the bioassay data model. In addition, new functionalities were added to the PubChem programmatic access protocols, PUG-REST and PUG-View, including support for target-centric data download for a given protein, gene, pathway, cell line, and taxon and the addition of the 'standardize' option to PUG-REST, which returns the standardized form of an input chemical structure. A significant update was also made to PubChemRDF. The present paper provides an overview of these changes.

摘要

PubChem（https://pubchem.ncbi.nlm.nih.gov）是一个受欢迎的化学信息资源，适用于多种用途。在过去的两年中，PubChem 进行了多项更改。来自 120 多个数据源的数据已添加到 PubChem 中。一些主要亮点包括：将谷歌专利数据集成到 PubChem 中，大大扩展了 PubChem 专利数据收集的覆盖范围；创建了细胞系和分类学数据集，分别为给定的细胞系和分类单元提供了快速简便的化学信息访问途径；以及更新了生物测定数据模型。此外，PubChem 的编程访问协议 PUG-REST 和 PUG-View 增加了新功能，包括支持针对给定蛋白质、基因、途径、细胞系和分类单元的以目标为中心的数据下载，以及在 PUG-REST 中添加“标准化”选项，该选项返回输入化学结构的标准化形式。PubChemRDF 也进行了重大更新。本文概述了这些更改。

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PubChem 2023 update.

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本文引用的文献

[1]
The LOTUS initiative for open knowledge management in natural products research.

Elife. 2022-5-26

[2]
AI and computational chemistry-accelerated development of an alotaketal analogue with conventional PKC selectivity.

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PubChem Protein, Gene, Pathway, and Taxonomy Data Collections: Bridging Biology and Chemistry through Target-Centric Views of PubChem Data.

J Mol Biol. 2022-6-15

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Discovering and Summarizing Relationships Between Chemicals, Genes, Proteins, and Diseases in PubChem.

Front Res Metr Anal. 2021-7-12

[10]
Construction of a Virtual Opioid Bioprofile: A Data-Driven QSAR Modeling Study to Identify New Analgesic Opioids.

ACS Sustain Chem Eng. 2021-3-15

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