Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding
Author:
Publisher
Elsevier BV
Subject
Organic Chemistry,Clinical Biochemistry,Drug Discovery,Pharmaceutical Science,Molecular Biology,Molecular Medicine,Biochemistry
Reference114 articles.
1. High-throughput crystallography for lead discovery in drug design
2. Conformational Sampling and Energetics of Drug-Like Molecules
3. The conformational musings of a medicinal chemist
4. 2D Conformationally Sampled Pharmacophore: A Ligand-Based Pharmacophore To Differentiate δ Opioid Agonists from Antagonists
5. Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening
Cited by 28 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. What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling;Journal of Chemical Theory and Computation;2024-01-22
2. Does a Machine-Learned Potential Perform Better Than an Optimally Tuned Traditional Force Field? A Case Study on Fluorohydrins;Journal of Chemical Information and Modeling;2023-04-18
3. A Distributional Model of Bound Ligand Conformational Strain: From Small Molecules up to Large Peptidic Macrocycles;Journal of Medicinal Chemistry;2023-01-26
4. Mechanisms of Electron Transfer Rate Modulations in Cytochrome P450 BM3;The Journal of Physical Chemistry B;2022-11-16
5. The reorganization energy of compounds upon binding to proteins, from dynamic and solvated bound and unbound states;Bioorganic & Medicinal Chemistry;2021-12
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