PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences
Author:
Affiliation:
1. Department of Statistics, 24-29 St Giles', Oxford OX1 3LB, UK
Abstract
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2024/SC/D3SC04185A
Reference43 articles.
1. G. M.Morris and M.Lim-Wilby , in Molecular Modeling of Proteins , Humana Press , Totowa, NJ , 2008 , pp. 365–382
2. Structure-Based Virtual Screening for Drug Discovery: Principles, Applications and Recent Advances
3. G.Patrick , in An Introduction to Medicinal Chemistry , Oxford University Press , 2017 , pp. 223–255
4. G.Patrick , in An Introduction to Medicinal Chemistry , Oxford University Press , 2017 , pp. 349–394
Cited by 43 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. An artificial intelligence accelerated virtual screening platform for drug discovery;Nature Communications;2024-09-05
2. PIDiff: Physics informed diffusion model for protein pocket-specific 3D molecular generation;Computers in Biology and Medicine;2024-09
3. Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening;Journal of Chemical Theory and Computation;2024-08-15
4. Transformers for Molecular Property Prediction: Lessons Learned from the Past Five Years;Journal of Chemical Information and Modeling;2024-08-13
5. GalaxyDock-DL: Protein–Ligand Docking by Global Optimization and Neural Network Energy;Journal of Chemical Theory and Computation;2024-08-07
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