利用基于 DFT 的机器学习开发硼酸衍生物设计指南，以清除福尔摩斯反应产物中的目标糖分

IF 1.4 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Chemistry Letters Pub Date : 2024-05-23 DOI:10.1093/chemle/upae087

Nanako Ishihara, Genta Chikatani, Hiroaki Nishijima, Hiro Tabata, Yoko Hase, Y. Mukouyama, Shuji Nakanishi, Shiho Mukaida

{"title":"利用基于 DFT 的机器学习开发硼酸衍生物设计指南，以清除福尔摩斯反应产物中的目标糖分","authors":"Nanako Ishihara, Genta Chikatani, Hiroaki Nishijima, Hiro Tabata, Yoko Hase, Y. Mukouyama, Shuji Nakanishi, Shiho Mukaida","doi":"10.1093/chemle/upae087","DOIUrl":null,"url":null,"abstract":"\n Formose reaction facilitates the synthesis of sugars from HCHO, yet the valuable sugars constitute only a small portion of the total products. This necessitates the need for a chemical scavenger capable of selectively capturing only valuable sugars. With over 600,000 potential combinations of boronic acid-based scavengers available, pursuing a deductive search approach is unfeasible. This study aims to derive guidelines for designing scavengers that readily bind with target sugars while avoiding non-target ones, via machine learning informed by DFT calculations.","PeriodicalId":9862,"journal":{"name":"Chemistry Letters","volume":null,"pages":null},"PeriodicalIF":1.4000,"publicationDate":"2024-05-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Developing a Design Guideline of Boronic Acid Derivatives to Scavenge Targeted Sugars in the Formose Reaction Products using DFT-based Machine Learning\",\"authors\":\"Nanako Ishihara, Genta Chikatani, Hiroaki Nishijima, Hiro Tabata, Yoko Hase, Y. Mukouyama, Shuji Nakanishi, Shiho Mukaida\",\"doi\":\"10.1093/chemle/upae087\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"\\n Formose reaction facilitates the synthesis of sugars from HCHO, yet the valuable sugars constitute only a small portion of the total products. This necessitates the need for a chemical scavenger capable of selectively capturing only valuable sugars. With over 600,000 potential combinations of boronic acid-based scavengers available, pursuing a deductive search approach is unfeasible. This study aims to derive guidelines for designing scavengers that readily bind with target sugars while avoiding non-target ones, via machine learning informed by DFT calculations.\",\"PeriodicalId\":9862,\"journal\":{\"name\":\"Chemistry Letters\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.4000,\"publicationDate\":\"2024-05-23\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemistry Letters\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1093/chemle/upae087\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemistry Letters","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1093/chemle/upae087","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}

引用次数: 0

摘要

福尔摩斯反应有助于从 HCHO 中合成糖类，但有价值的糖类只占总产物的一小部分。因此需要一种化学清除剂，能够有选择性地只捕捉有价值的糖。目前有超过 600,000 种潜在的硼酸基清除剂组合可供选择，因此采用演绎式搜索方法是不可行的。本研究旨在通过机器学习和 DFT 计算，得出设计清除剂的指导原则，使清除剂既能与目标糖结合，又能避开非目标糖。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

Developing a Design Guideline of Boronic Acid Derivatives to Scavenge Targeted Sugars in the Formose Reaction Products using DFT-based Machine Learning

Formose reaction facilitates the synthesis of sugars from HCHO, yet the valuable sugars constitute only a small portion of the total products. This necessitates the need for a chemical scavenger capable of selectively capturing only valuable sugars. With over 600,000 potential combinations of boronic acid-based scavengers available, pursuing a deductive search approach is unfeasible. This study aims to derive guidelines for designing scavengers that readily bind with target sugars while avoiding non-target ones, via machine learning informed by DFT calculations.

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

Chemistry Letters 化学-化学综合

CiteScore

3.00

自引率

6.20%

发文量

260

审稿时长

1.2 months

期刊介绍： Chemistry Letters covers the following topics: -Organic Chemistry- Physical Chemistry- Inorganic Chemistry- Analytical Chemistry- Materials Chemistry- Polymer Chemistry- Supramolecular Chemistry- Organometallic Chemistry- Coordination Chemistry- Biomolecular Chemistry- Natural Products and Medicinal Chemistry- Electrochemistry