Applying Machine Learning to Ultrafast Shape Recognition in Ligand-Based Virtual Screening
Author:
Publisher
Frontiers Media SA
Subject
Pharmacology (medical),Pharmacology
Reference49 articles.
1. Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening;Ain;Wiley Interdiscip. Rev. Comput. Mol. Sci.,2015
2. Molecular similarity including chirality;Armstrong;J. Mol. Graph. Model.,2009
3. ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics;Armstrong;J. Comput. Aided. Mol. Des.,2010
4. Improving the accuracy of ultrafast ligand-based screening: incorporating lipophilicity into ElectroShape as an extra dimension;Armstrong;J. Comput. Aided. Mol. Des.,2011
5. Ultrafast shape recognition for similarity search in molecular databases;Ballester;Proc. R. Soc. A Math. Phys. Eng. Sci.,2007
Cited by 16 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. Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions;Angewandte Chemie International Edition;2024-08-12
2. Machine Learning Algorithm Guides Catalyst Choices for Magnesium‐Catalyzed Asymmetric Reactions;Angewandte Chemie;2024-08-12
3. Benzoyl Valine Quasiracemates: Pairing CF3 Quasienantiomers with H to t-Butyl;Crystal Growth & Design;2024-04-15
4. Computational Chemistry for the Identification of Lead Compounds for Radiotracer Development;Pharmaceuticals;2023-02-18
5. A multi-reference poly-conformational method for in silico design, optimization, and repositioning of pharmaceutical compounds illustrated for selected SARS-CoV-2 ligands;PeerJ;2022-11-24
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