{"title":"具有精确活性数据的人和小鼠蛋白激酶抑制剂的数据集，包括共价抑制剂。","authors":"Elena Xerxa, Jürgen Bajorath","doi":"10.2144/fsoa-2023-0088","DOIUrl":null,"url":null,"abstract":"<p><strong>Aim: </strong>Generation of high-quality data sets of protein kinase inhibitors (PKIs).</p><p><strong>Methodology: </strong>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.</p><p><strong>Exemplary results & data: </strong>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.</p><p><strong>Limitations & next steps: </strong>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.</p>","PeriodicalId":12568,"journal":{"name":"Future Science OA","volume":"9 9","pages":"FSO892"},"PeriodicalIF":2.4000,"publicationDate":"2023-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10518807/pdf/","citationCount":"0","resultStr":"{\"title\":\"Data sets of human and mouse protein kinase inhibitors with curated activity data including covalent inhibitors.\",\"authors\":\"Elena Xerxa, Jürgen Bajorath\",\"doi\":\"10.2144/fsoa-2023-0088\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Aim: </strong>Generation of high-quality data sets of protein kinase inhibitors (PKIs).</p><p><strong>Methodology: </strong>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.</p><p><strong>Exemplary results & data: </strong>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.</p><p><strong>Limitations & next steps: </strong>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.</p>\",\"PeriodicalId\":12568,\"journal\":{\"name\":\"Future Science OA\",\"volume\":\"9 9\",\"pages\":\"FSO892\"},\"PeriodicalIF\":2.4000,\"publicationDate\":\"2023-08-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10518807/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Future Science OA\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.2144/fsoa-2023-0088\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2023/10/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q3\",\"JCRName\":\"MEDICINE, RESEARCH & EXPERIMENTAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Future Science OA","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2144/fsoa-2023-0088","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2023/10/1 0:00:00","PubModel":"eCollection","JCR":"Q3","JCRName":"MEDICINE, RESEARCH & EXPERIMENTAL","Score":null,"Total":0}
Data sets of human and mouse protein kinase inhibitors with curated activity data including covalent inhibitors.
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.
期刊介绍：
Future Science OA is an online, open access, peer-reviewed title from the Future Science Group. The journal covers research and discussion related to advances in biotechnology, medicine and health. The journal embraces the importance of publishing all good-quality research with the potential to further the progress of research in these fields. All original research articles will be considered that are within the journal''s scope, and have been conducted with scientific rigour and research integrity. The journal also features review articles, editorials and perspectives, providing readers with a leading source of commentary and analysis. Submissions of the following article types will be considered: -Research articles -Preliminary communications -Short communications -Methodologies -Trial design articles -Trial results (including early-phase and negative studies) -Reviews -Perspectives -Commentaries
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