Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing
Author:
Publisher
Elsevier BV
Subject
Molecular Biology,Structural Biology
Reference63 articles.
1. Structure-based discovery of a novel, noncovalent inhibitor of AmpC beta-lactamase;Powers;Structure,2002
2. Successful virtual screening for a submicromolar antagonist of the neurokinin-1 receptor based on a ligand-supported homology model;Evers;J. Med. Chem.,2004
3. Combinatorial computational method gives new picomolar ligands for a known enzyme;Grzybowski;Proc. Natl Acad. Sci. USA,2002
4. A computer screening approach to immunoglobulin superfamily structures and interactions: discovery of small non-peptidic CD4 inhibitors as novel immunotherapeutics;Li;Proc. Natl Acad. Sci. USA,1997
5. Identification of non-phosphate-containing small molecular weight inhibitors of the tyrosine kinase p56 Lck SH2 domain via in silico screening against the pY+3 binding site;Huang;J. Med. Chem.,2004
Cited by 168 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. Frentizole, a Nontoxic Immunosuppressive Drug, and Its Analogs Display Antitumor Activity via Tubulin Inhibition;International Journal of Molecular Sciences;2023-12-14
2. Computational completion of the Aurora interaction region of N-Myc in the Aurora a kinase complex;Scientific Reports;2023-10-26
3. Rapid Rescoring and Refinement of Ligand–Receptor Complexes Using Replica Exchange Molecular Dynamics with a Monte Carlo Pose Reservoir;Journal of Chemical Theory and Computation;2023-10-13
4. DOCK 6: Incorporating hierarchical traversal through precomputed ligand conformations to enable large‐scale docking;Journal of Computational Chemistry;2023-09-25
5. Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitors;Journal of Computer-Aided Molecular Design;2023-06-28
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