Data sets of human and mouse protein kinase inhibitors with curated activity data including covalent inhibitors

被引：2

作者：

Xerxa, Elena ^{[1
]}

Bajorath, Juergen ^{[1
]}

机构：

[1] Rhein Friedrich Wilhelms Univ, Dept Life Sci Informat, LIMES Program Unit Chem Biol & Med Chem, B IT, Friedrich Hirzebruch Allee 5-6, D-53113 Bonn, Germany

来源：

FUTURE SCIENCE OA | 2023年 / 9卷 / 09期

关键词：

activity data; analogue series; covalent inhibition; inhibitors; large-scale data analysis; protein kinases;

D O I：

10.2144/fsoa-2023-0088

中图分类号：

R-3 [医学研究方法]; R3 [基础医学];

学科分类号：

1001 ;

摘要：

Aim: Generation of high-quality data sets of protein kinase inhibitors (PKIs). Methodology: Publicly available PKIs with reliable activity data were curated. PKIs with very weak activity were classified as inactive. Analogue series and PKIs containing reactive groups (warheads) enabling covalent inhibition were systematically identified. Exemplary results & data: A total of 155,579 human and 3057 mouse PKIs were obtained. Human PKIs were active 440 kinases and included 13,949 covalent PKIs. The collection of qualifying PKIs and corresponding inactive compounds is made available as an open access deposition. Limitations & next steps: Potential limitations include activity data incompleteness and assay variance. The data set can be used to investigate PKIs with alternative modes of action and calibrate computational methods.

引用

页数：8

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