Interpretation of Structure–Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence
Author:
Affiliation:
1. Universität Hamburg, ZBH - Center for Bioinformatics, Bundesstraße 43, 20146 Hamburg, Germany
2. Synthetic Molecular Design, Integrated Drug Discovery, Sanofi-Aventis Deutschland GmbH, Industriepark Höchst, D-65926 Frankfurt am Main, Germany
Funder
Deutsche Forschungsgemeinschaft
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.1c01263
Reference65 articles.
1. Computational prediction of chemical reactions: current status and outlook
2. Prediction of Organic Reaction Outcomes Using Machine Learning
3. Machine Learning in Computer-Aided Synthesis Planning
4. Chematica: A Story of Computer Code That Started to Think like a Chemist
5. Planning chemical syntheses with deep neural networks and symbolic AI
Cited by 28 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. Explainable artificial intelligence: A survey of needs, techniques, applications, and future direction;Neurocomputing;2024-09
2. SmartCADD: AI-QM Empowered Drug Discovery Platform with Explainability;Journal of Chemical Information and Modeling;2024-08-23
3. Identifying Substructures That Facilitate Compounds to Penetrate the Blood–Brain Barrier via Passive Transport Using Machine Learning Explainer Models;ACS Chemical Neuroscience;2024-05-09
4. Modern machine‐learning for binding affinity estimation of protein–ligand complexes: Progress, opportunities, and challenges;WIREs Computational Molecular Science;2024-05
5. Interpreting Neural Network Models for Toxicity Prediction by Extracting Learned Chemical Features;Journal of Chemical Information and Modeling;2024-04-30
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