Predicting Activity Cliffs with Free-Energy Perturbation-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Predicting Activity Cliffs with Free-Energy Perturbation

Published:2019-02-18 Issue:3 Volume:15 Page:1884-1895
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Pérez-Benito Laura¹^ORCID,Casajuana-Martin Nil²,Jiménez-Rosés Mireia²^ORCID,van Vlijmen Herman¹^ORCID,Tresadern Gary¹^ORCID

Affiliation:

1. Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N. V., Turnhoutseweg 30, Beerse B-2340, Belgium

2. Laboratori de Medicina Computacional, Unitat de Bioestadistica, Facultat de Medicina, Universitat Autonoma de Barcelona, Bellaterra 08193, Spain

Funder

H2020 European Research Council

Agentschap Innoveren en Ondernemen

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01290

Reference67 articles.

1. Efficient Drug Lead Discovery and Optimization

2. Role of Molecular Dynamics and Related Methods in Drug Discovery

3. Free Energy Methods in Drug Design: Prospects of “Alchemical Perturbation” in Medicinal Chemistry

4. Free Energy Calculations

5. Dynamics of folded proteins

Cited by 36 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. Current State of Open Source Force Fields in Protein–Ligand Binding Affinity Predictions;Journal of Chemical Information and Modeling;2024-06-19

2. Protein characteristics substantially influence the propensity of activity cliffs among kinase inhibitors;Scientific Reports;2024-04-20

3. Binding Affinity Prediction with 3D Machine Learning: Training Data and Challenging External Testing;2024-03-05

4. Free Energy Estimation for Drug Discovery: Background and Perspectives;Applied Computer-Aided Drug Design: Models and Methods;2023-12-07

5. FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning;Journal of Chemical Information and Modeling;2023-08-18

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