使用生成人工智能算法DiffDock预测全氟烷基和多氟烷基物质与血液蛋白质的分子对接。

IF 2.2 4区工程技术 Q3 BIOCHEMICAL RESEARCH METHODS BioTechniques Pub Date : 2024-01-01 Epub Date: 2023-11-10 DOI:10.2144/btn-2023-0070

Dhan Lord B Fortela, Ashley P Mikolajczyk, Miranda R Carnes, Wayne Sharp, Emmanuel Revellame, Rafael Hernandez, William E Holmes, Mark E Zappi

{"title":"使用生成人工智能算法DiffDock预测全氟烷基和多氟烷基物质与血液蛋白质的分子对接。","authors":"Dhan Lord B Fortela, Ashley P Mikolajczyk, Miranda R Carnes, Wayne Sharp, Emmanuel Revellame, Rafael Hernandez, William E Holmes, Mark E Zappi","doi":"10.2144/btn-2023-0070","DOIUrl":null,"url":null,"abstract":"This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) towards blood proteins using a generative machine-learning algorithm, DiffDock, specialized in protein-ligand blind-docking learning and prediction. Concerns about the chemical pathways and accumulation of PFAs in the environment and eventually in the human body has been rising due to empirical findings that levels of PFAs in human blood has been rising. DiffDock may offer a fast approach in determining the fate and potential molecular pathways of PFAs in human body.","PeriodicalId":8945,"journal":{"name":"BioTechniques","volume":null,"pages":null},"PeriodicalIF":2.2000,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Predicting molecular docking of per- and polyfluoroalkyl substances to blood protein using generative artificial intelligence algorithm DiffDock.\",\"authors\":\"Dhan Lord B Fortela, Ashley P Mikolajczyk, Miranda R Carnes, Wayne Sharp, Emmanuel Revellame, Rafael Hernandez, William E Holmes, Mark E Zappi\",\"doi\":\"10.2144/btn-2023-0070\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) towards blood proteins using a generative machine-learning algorithm, DiffDock, specialized in protein-ligand blind-docking learning and prediction. Concerns about the chemical pathways and accumulation of PFAs in the environment and eventually in the human body has been rising due to empirical findings that levels of PFAs in human blood has been rising. DiffDock may offer a fast approach in determining the fate and potential molecular pathways of PFAs in human body.\",\"PeriodicalId\":8945,\"journal\":{\"name\":\"BioTechniques\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.2000,\"publicationDate\":\"2024-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"BioTechniques\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.2144/btn-2023-0070\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2023/11/10 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q3\",\"JCRName\":\"BIOCHEMICAL RESEARCH METHODS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"BioTechniques","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.2144/btn-2023-0070","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2023/11/10 0:00:00","PubModel":"Epub","JCR":"Q3","JCRName":"BIOCHEMICAL RESEARCH METHODS","Score":null,"Total":0}

引用次数: 0

摘要

本研究使用专门用于蛋白质配体盲对接学习和预测的生成机器学习算法DiffDock，计算评估各种全氟烷基和多氟烷基物质（PFAs）对血液蛋白质的分子对接亲和力。由于经验发现人类血液中PFAs的水平一直在上升，人们对PFAs在环境中以及最终在人体中的化学途径和积累的担忧一直在增加。DiffDock可能为确定PFAs在人体内的命运和潜在的分子途径提供一种快速的方法。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

Predicting molecular docking of per- and polyfluoroalkyl substances to blood protein using generative artificial intelligence algorithm DiffDock.

This study computationally evaluates the molecular docking affinity of various perfluoroalkyl and polyfluoroalkyl substances (PFAs) towards blood proteins using a generative machine-learning algorithm, DiffDock, specialized in protein-ligand blind-docking learning and prediction. Concerns about the chemical pathways and accumulation of PFAs in the environment and eventually in the human body has been rising due to empirical findings that levels of PFAs in human blood has been rising. DiffDock may offer a fast approach in determining the fate and potential molecular pathways of PFAs in human body.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

BioTechniques 工程技术-生化研究方法

CiteScore

4.40

自引率

0.00%

发文量

审稿时长

3.3 months

期刊介绍： BioTechniques is a peer-reviewed, open-access journal dedicated to publishing original laboratory methods, related technical and software tools, and methods-oriented review articles that are of broad interest to professional life scientists, as well as to scientists from other disciplines (e.g., chemistry, physics, computer science, plant and agricultural science and climate science) interested in life science applications for their technologies. Since 1983, BioTechniques has been a leading peer-reviewed journal for methods-related research. The journal considers: Reports describing innovative new methods, platforms and software, substantive modifications to existing methods, or innovative applications of existing methods, techniques & tools to new models or scientific questions Descriptions of technical tools that facilitate the design or performance of experiments or data analysis, such as software and simple laboratory devices Surveys of technical approaches related to broad fields of research Reviews discussing advancements in techniques and methods related to broad fields of research Letters to the Editor and Expert Opinions highlighting interesting observations or cautionary tales concerning experimental design, methodology or analysis.