Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction
Author:
Affiliation:
1. Simulations Plus, Inc. 42505 10th Street West, Lancaster, California 93534, United States
2. Global Drug Discovery, Bayer Pharma AG, Wuppertal, Germany
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/ci500585w
Reference49 articles.
1. Generation of a Set of Simple, Interpretable ADMET Rules of Thumb
2. Comparative Evaluation of in Silico pKa Prediction Tools on the Gold Standard Dataset
3. Comparative evaluation of pKa prediction tools on a drug discovery dataset
4. Resolution of Microscopic Protonation Mechanisms in Polyprotic Molecules
Cited by 87 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. Graph transformer based transfer learning for aqueous pK prediction of organic small molecules;Chemical Engineering Science;2024-12
2. AI for organic and polymer synthesis;Science China Chemistry;2024-06-26
3. Investigative analysis of blood–brain barrier penetrating potential of electronic nicotine delivery systems (e-cigarettes) chemicals using predictive computational models;Expert Opinion on Drug Metabolism & Toxicology;2024-06-21
4. Best of both worlds: An expansion of the state of the art pKa model with data from three industrial partners;Molecular Informatics;2024-06-21
5. Transfer learning graph representations of molecules for pKa, 13C-NMR, and solubility;Canadian Journal of Chemistry;2024-04-01
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