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ChemMaps.com v2.0：探索环境化学宇宙。

ChemMaps.com v2.0: exploring the environmental chemical universe.

机构信息

Inotiv, RTP, NC, 27560, USA.

NIH/NIEHS/ODS, RTP, NC 27709, USA.

出版信息

Nucleic Acids Res. 2023 Jul 5;51(W1):W78-W82. doi: 10.1093/nar/gkad380.

DOI:10.1093/nar/gkad380
PMID:37194699
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10320154/
Abstract

Access to computationally based visualization tools to navigate chemical space has become more important due to the increasing size and diversity of publicly accessible databases, associated compendiums of high-throughput screening (HTS) results, and other descriptor and effects data. However, application of these techniques requires advanced programming skills that are beyond the capabilities of many stakeholders. Here we report the development of the second version of the ChemMaps.com webserver (https://sandbox.ntp.niehs.nih.gov/chemmaps/) focused on environmental chemical space. The chemical space of ChemMaps.com v2.0, released in 2022, now includes approximately one million environmental chemicals from the EPA Distributed Structure-Searchable Toxicity (DSSTox) inventory. ChemMaps.com v2.0 incorporates mapping of HTS assay data from the U.S. federal Tox21 research collaboration program, which includes results from around 2000 assays tested on up to 10 000 chemicals. As a case example, we showcased chemical space navigation for Perfluorooctanoic Acid (PFOA), part of the Per- and polyfluoroalkyl substances (PFAS) chemical family, which are of significant concern for their potential effects on human health and the environment.

摘要

由于公共可访问数据库、高通量筛选 (HTS) 结果相关汇编以及其他描述符和效应数据的规模和多样性不断增加，因此访问基于计算的可视化工具来探索化学空间变得更加重要。然而，这些技术的应用需要超出许多利益相关者能力的高级编程技能。在这里，我们报告了 ChemMaps.com 网络服务器的第二个版本（https://sandbox.ntp.niehs.nih.gov/chemmaps/）的开发，该服务器专注于环境化学空间。2022 年发布的 ChemMaps.com v2.0 的化学空间现在包含了来自 EPA 分布式结构可搜索毒性 (DSSTox) 清单的大约 100 万种环境化学品。ChemMaps.com v2.0 纳入了来自美国联邦 Tox21 研究合作计划的 HTS 测定数据映射，其中包括在多达 10,000 种化学物质上测试的约 2000 种测定的结果。作为一个案例示例，我们展示了对全氟辛酸 (PFOA) 的化学空间导航，PFOA 是全氟和多氟烷基物质 (PFAS) 化学家族的一部分，由于其对人类健康和环境的潜在影响，这些物质受到了极大的关注。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/3a5258ebc92f/gkad380fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/7f76b55be299/gkad380figgra1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/d60de63ba6a1/gkad380fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/d1858eb3bf34/gkad380fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/3a5258ebc92f/gkad380fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/7f76b55be299/gkad380figgra1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/d60de63ba6a1/gkad380fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/d1858eb3bf34/gkad380fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/1341/10320154/3a5258ebc92f/gkad380fig3.jpg

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In Vitro characterization of the endocrine disrupting effects of per- and poly-fluoroalkyl substances (PFASs) on the human androgen receptor.在体研究全氟和多氟烷基物质（PFASs）对人雄激素受体的内分泌干扰作用。
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