Exposing the Limitations of Molecular Machine Learning with Activity Cliffs-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Exposing the Limitations of Molecular Machine Learning with Activity Cliffs

Published:2022-12-01 Issue:23 Volume:62 Page:5938-5951
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

van Tilborg Derek¹²,Alenicheva Alisa³,Grisoni Francesca¹²^ORCID

Affiliation:

1. Institute for Complex Molecular Systems and Dept. Biomedical Engineering, Eindhoven University of Technology, 5612AZEindhoven, The Netherlands

2. Centre for Living Technologies, Alliance TU/e, WUR, UU, UMC Utrecht, 3584CBUtrecht, The Netherlands

3. JetBrains Research, 194100Saint Petersburg, Russia

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.2c01073

Reference119 articles.

1. Synthetic organic chemistry driven by artificial intelligence

2. A renaissance of neural networks in drug discovery

3. The rise of deep learning in drug discovery

4. Planning chemical syntheses with deep neural networks and symbolic AI

5. Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction

Cited by 71 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. GA-XGBoost, an explainable AI technique, for analysis of thrombin inhibitory activity of diverse pool of molecules and supported by X-ray;Chemometrics and Intelligent Laboratory Systems;2024-10

2. MaskMol: Knowledge-guided Molecular Image Pre-Training Framework for Activity Cliffs with Pixel Masking;2024-09-09

3. Perspectives on Advancing Multimodal Learning in Environmental Science and Engineering Studies;Environmental Science & Technology;2024-09-03

4. PepExplainer: An explainable deep learning model for selection-based macrocyclic peptide bioactivity prediction and optimization;European Journal of Medicinal Chemistry;2024-09

5. Impact of Domain Knowledge and Multi-Modality on Intelligent Molecular Property Prediction: A Systematic Survey;Big Data Mining and Analytics;2024-09

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