Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands

Published:2023-12-26 Issue:1 Volume:64 Page:250-264
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Chen Lieyang¹,Wu Yujie¹²,Wu Chuanjie¹,Silveira Ana³,Sherman Woody³^ORCID,Xu Huafeng¹²^ORCID,Gallicchio Emilio⁴⁵⁶^ORCID

Affiliation:

1. Roivant Sciences, 151 W 42nd Street, 15th Floor, New York, New York 10036, United States

2. Atommap Corporation, New York, New York 10017, United States

3. Psivant Therapeutics, 451 D Street, Boston, Massachusetts 02210, United States

4. Department of Chemistry and Biochemistry, Brooklyn College of the City University of New York, New York, New York 11210, United States

5. Ph.D. Program in Chemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States

6. Ph.D. Program in Biochemistry, The Graduate Center of the City University of New York, New York, New York 10016, United States

Funder

Directorate for Computer and Information Science and Engineering

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.3c01705

Reference91 articles.

1. Advancing Drug Discovery through Enhanced Free Energy Calculations

2. Novel Directions in Free Energy Methods and Applications

3. Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations

4. Allen, B. K.; Kulkarni, M. M.; Chamberlain, B.; Dwight, T.; Koh, C.; Samant, R.; Jernigan, F.; Rice, J.; Tan, D.; Li, S.; Marino, K.; Huang, H.; Chiswick, E.; Tesar, B.; Sparks, S.; Lin, Z.; McGee, T. D.; Kolossváry, I.; Lin, C.; Shechter, S.; Soutter, H.; Bastos, C.; Taimi, M.; Lai, S.; Petrin, A.; Kane, T.; Swann, S.; Gardner, H.; Winter, C.; Sherman, W. Design of a systemic small molecule clinical STING agonist using physics-based simulations and artificial intelligence. 2022, bioRxiv 2022.05.23.493001.

5. AMBER Drug Discovery Boost Tools: Automated Workflow for Production Free-Energy Simulation Setup and Analysis (ProFESSA)

Cited by 5 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. Ligand Binding Affinity Prediction for Membrane Proteins with Alchemical Free Energy Calculation Methods;Journal of Chemical Information and Modeling;2024-07-03

2. Adsorption of Flavonoids in a Transcriptional Regulator TtgR: Relative Binding Free Energies and Intermolecular Interactions;The Journal of Physical Chemistry B;2024-06-27

3. Multistate Method to Efficiently Account for Tautomerism and Protonation in Alchemical Free-Energy Calculations;Journal of Chemical Theory and Computation;2024-05-14

4. Alchemical Enhanced Sampling with Optimized Phase Space Overlap;Journal of Chemical Theory and Computation;2024-04-26

5. Enhancing Protein–Ligand Binding Affinity Predictions Using Neural Network Potentials;Journal of Chemical Information and Modeling;2024-02-20

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