Prediction of ligand binding sites using improved blind docking method with a Machine Learning-Based scoring function
Author:
Publisher
Elsevier BV
Subject
Applied Mathematics,Industrial and Manufacturing Engineering,General Chemical Engineering,General Chemistry
Reference32 articles.
1. Geometry of binding of the benzamidine- and arginine-based inhibitors Nalpha-(2-naphthyl-sulphonyl-glycyl)-dl-p-amidinophenylalanyl-piperidine (NAPAP) and (2R,4R)-4-methyl-1-[Nalpha-(3-methyl-1,2,3,4-tetrahydro-8-quinolinesulphonyl)-l-arginyl]-2-piperidine carboxylic acid (MQPA) to human alpha-thrombin. X-ray crystallographic determination of the NAPAP-trypsin complex and modeling of NAPAP-thrombin and MQPA-thrombin
2. Can we rely on computational predictions to correctly identify ligand binding sites on novel protein drug targets? Assessment of binding site prediction methods and a protocol for validation of predicted binding sites;Broomhead;Cell Biochem. Biophys.,2017
3. A threading-based method (FINDSITE) for ligandbinding site prediction and functional annota;Brylinski;Proc. Natl. Acad. Sci.,2008
4. Predicting protein ligand binding sites by combining evolutionary sequence conservation and 3D structure;Capra;PLoS Comput. Biol.,2009
5. AutoDock Vina 1.2.0: new docking methods, expanded force field, and python bindings;Eberhardt;J. Chem. Inf. Model,2021
Cited by 9 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. Graph transformer based transfer learning for aqueous pK prediction of organic small molecules;Chemical Engineering Science;2024-12
2. Enhancing plant-based cheese formulation through molecular docking and dynamic simulation of tocopherol and retinol complexes with zein, soy and almond proteins via SVM-machine learning integration;Food Chemistry;2024-09
3. From antibiotic to antiviral: computational screening reveals a multi-targeting antibiotic from Streptomyces spp. against Nipah virus fusion proteins;Molecular Diversity;2024-07-26
4. A virtual screening framework based on the binding site selectivity for small molecule drug discovery;Computers & Chemical Engineering;2024-05
5. Exploring Recent Updates on Molecular Docking: Types, Method, Application, Limitation & Future Prospects;International Journal of Pharmaceutical Research and Allied Sciences;2024
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