Will the chemical probes please stand up?,RSC Medicinal Chemistry

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Will the chemical probes please stand up?
RSC Medicinal Chemistry ( IF 4.1 ) Pub Date : 2021-07-16 , DOI: 10.1039/d1md00138h
Ctibor Škuta ₁ , Christopher Southan ₂ , Petr Bartůněk ₁

Affiliation

In 2005, the NIH Molecular Libraries Program (MLP) undertook the identification of tool compounds to expand biological insights, now termed small-molecule chemical probes. This inspired other organisations to initiate similar efforts from 2010 onwards. As a central focus of the Probes & Drugs portal (P&D), we have standardised, integrated and compared sets of declared probe compounds harvested from 12 different sources. This turned out to be challenging and revealed unexpected anomalies. Results in this work address key questions including; a) individual and total structure counts, b) overlaps between sources, c) comparisons with selected PubChem sources and d) investigating the probe coverage of druggable targets. In addition, we developed new high-level scoring schemes to filter collections down to probes of higher quality. This generated 548 high-quality chemical probes (HQCP) covering 447 distinct protein targets. This HQCP collection has been added to the P&D portal and will be regularly updated as established sources expand and new ones release data.

中文翻译：

请化学探针站起来好吗？

2005 年，NIH 分子图书馆计划 (MLP) 进行了工具化合物的鉴定，以扩大生物学见解，现在称为小分子化学探针。这激励其他组织从 2010 年起发起类似的努力。作为探针与药物门户 (P&D) 的核心焦点，我们对从 12 个不同来源收获的已申报探针化合物进行了标准化、整合和比较。事实证明，这具有挑战性，并揭示了意想不到的异常现象。这项工作的结果解决了关键问题，包括：a) 个体和总结构计数，b) 来源之间的重叠，c) 与选定的 PubChem 来源的比较，以及 d) 调查可成药靶标的探针覆盖范围。此外，我们还开发了新的高级评分方案，以筛选出更高质量的探针集合。这生成了 548 个高质量化学探针 (HQCP)，涵盖 447 个不同的蛋白质靶标。该 HQCP 集合已添加到 P&D 门户，并将随着现有来源的扩展和新来源发布数据而定期更新。

更新日期：2021-07-16

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