Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Machine Learning Guided AQFEP: A Fast and Efficient Absolute Free Energy Perturbation Solution for Virtual Screening

Published:2024-08-15 Issue: Volume: Page:
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Crivelli-Decker Jordan E.¹^ORCID,Beckwith Zane¹,Tom Gary¹²³^ORCID,Le Ly¹,Khuttan Sheenam¹⁴,Salomon-Ferrer Romelia¹,Beall Jackson¹,Gómez-Bombarelli Rafael⁵^ORCID,Bortolato Andrea¹

Affiliation:

1. SandboxAQ, Palo Alto, California 94301, United States

2. Department of Chemistry and Department of Computer Science, University of Toronto, Toronto, ON M5S 3H6, Canada

3. Vector Institute for Artificial Intelligence, Toronto, ON M5S 3H6, Canada

4. Department of Chemistry, Brooklyn College of the City University of New York, Brooklyn, New York 11367, United States

5. Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, United States

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00399

Reference58 articles.

1. Advancements in small molecule drug design: A structural perspective

2. Structure-based discovery of nonopioid analgesics acting through the α _2A -adrenergic receptor

3. A practical guide to large-scale docking

4. An open-source drug discovery platform enables ultra-large virtual screens

5. PoseBusters: AI-based docking methods fail to generate physically valid poses or generalise to novel sequences

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