S<sub>N</sub>Ar Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

S_NAr Regioselectivity Predictions: Machine Learning Triggering DFT Reaction Modeling through Statistical Threshold

Published:2023-06-05 Issue:12 Volume:63 Page:3751-3760
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Guan Yanfei¹^ORCID,Lee Taegyo¹^ORCID,Wang Ke²^ORCID,Yu Shu¹,McWilliams J. Christopher¹^ORCID

Affiliation:

1. Chemical Research and Development, Groton Laboratories, Pfizer Worldwide Research and Development, Groton, Connecticut 06340, United States

2. Pharmaceutical Science and Manufacturing Statistics, Pfizer Inc., Groton, Connecticut 06340, United States

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00580

Reference72 articles.

1. Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?

2. An overview of the synthetic routes to the best selling drugs containing 6-membered heterocycles

3. A multifunctional catalyst that stereoselectively assembles prodrugs

4. Stereoelectronic Effects in Ligand Design: Enantioselective Rhodium‐Catalyzed Hydrogenation of Aliphatic Cyclic Tetrasubstituted Enamides and Concise Synthesis of ( R )‐Tofacitinib

5. Deprotection of N-Boc Groups under Continuous-Flow High-Temperature Conditions

Cited by 6 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. When Do Quantum Mechanical Descriptors Help Graph Neural Networks to Predict Chemical Properties?;Journal of the American Chemical Society;2024-08-06

2. Machine learning advancements in organic synthesis: A focused exploration of artificial intelligence applications in chemistry;Artificial Intelligence Chemistry;2024-06

3. Regio-MPNN: predicting regioselectivity for general metal-catalyzed cross-coupling reactions using a chemical knowledge informed message passing neural network;Digital Discovery;2024

4. Dataset Design for Building Models of Chemical Reactivity;ACS Central Science;2023-12-08

5. Carbon–Nitrogen Bond Formation Using Sodium Hexamethyldisilazide: Solvent-Dependent Reactivities and Mechanisms;Journal of the American Chemical Society;2023-10-19

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号京ICP备18003416号-3