Suitability ofMMGBSAfor the selection of correct ligand binding modes from docking results
Author:
Affiliation:
1. Department of Biological and Environmental Science & Nanoscience CenterUniversity of Jyvaskyla, MedChem.fi Jyvaskyla Finland
2. Institute of Biomedicine, Integrative Physiology and PharmacologyUniversity of Turku, MedChem.fi Turku Finland
Funder
Varsinais-Suomen Rahasto
Jenny ja Antti Wihurin Rahasto
Emil Aaltosen Säätiö
Suomen Kulttuurirahasto
Publisher
Wiley
Subject
Molecular Medicine,Biochemistry,Drug Discovery,Pharmacology,Organic Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1111/cbdd.13446
Reference89 articles.
1. Synthesis and biological evaluation of novel selective androgen receptor modulators (SARMs) Part III: Discovery of 4-(5-oxopyrrolidine-1-yl)benzonitrile derivative 2f as a clinical candidate
2. Phosphodiesterase inhibitors. Part 1: Synthesis and structure–activity relationships of pyrazolopyridine–pyridazinone PDE inhibitors developed from ibudilast
3. w-REXAMD: A Hamiltonian Replica Exchange Approach to Improve Free Energy Calculations for Systems with Kinetically Trapped Conformations
4. A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
5. The Protein Data Bank
Cited by 42 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. Tanshinone I limits inflammasome activation of macrophage via docking into Syk to alleviate DSS-induced colitis in mice;Molecular Immunology;2024-09
2. Building shape-focused pharmacophore models for effective docking screening;Journal of Cheminformatics;2024-08-09
3. Structure‐based pharmacophore modeling for precision inhibition of mutant ESR2 in breast cancer: A systematic computational approach;Cancer Medicine;2024-08
4. Discovery of potent CSK inhibitors through integrated virtual screening and molecular dynamic simulation;Archiv der Pharmazie;2024-05-29
5. Isoliquiritigenin limits inflammasome activation of macrophage via docking into Syk to alleviate murine non‐alcoholic fatty liver disease;Scandinavian Journal of Immunology;2024-04-26
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