Molecular docking-based computational platform for high-throughput virtual screening

doi:10.1007/s42514-021-00086-5

KMS > iHuman研究所 > PI研究组 > Garth John Thompson组

	Molecular docking-based computational platform for high-throughput virtual screening
	Zhang, Baohua 1,3; Li, Hui2,4 ; Yu, Kunqian 2; Jin, Zhong 1
	2022-03
发表期刊	CCF TRANSACTIONS ON HIGH PERFORMANCE COMPUTING
ISSN	2524-4922
EISSN	2524-4930
卷号	4 期号:1 页码:63-74
DOI	10.1007/s42514-021-00086-5
摘要	Structure-based virtual screening is a key, routine computational method in computer-aided drug design. Such screening can be used to identify potentially highly active compounds, to speed up the progress of novel drug design. Molecular docking-based virtual screening can help find active compounds from large ligand databases by identifying the binding affinities between receptors and ligands. In this study, we analyzed the challenges of virtual screening, with the aim of identifying highly active compounds faster and more easily than is generally possible. We discuss the accuracy and speed of molecular docking software and the strategy of high-throughput molecular docking calculation, and we focus on current challenges and our solutions to these challenges of ultra-large-scale virtual screening. The development of Web services helps lower the barrier to drug virtual screening. We introduced some related web sites for docking and virtual screening, focusing on the development of pre- and post-processing interactive visualization and large-scale computing. © 2021, China Computer Federation (CCF).
关键词	Binding energy Molecular modeling Visualization Web services Websites Active compounds Computational platforms Computer aided drug design High-throughput Large-scale computing Molecular docking Structure-based Supercomputing Ultra-large-scale computing Virtual Screening
URL	查看原文
收录类别	EI ; ESCI
语种	英语
出版者	Springer
EI入藏号	20223912815064
EI主题词	Ligands
EI分类号	801.4 Physical Chemistry ; 931.3 Atomic and Molecular Physics
原始文献类型	Journal article (JA)
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/235985
专题	iHuman研究所_PI研究组_Garth John Thompson组免疫化学研究所
通讯作者	Yu, Kunqian; Jin, Zhong
作者单位	1.Computer Network Information Center, Chinese Academy of Sciences, Beijing; 100190, China; 2.Shanghai Institute of Materia Medica Chinese Academy of Sciences, Shanghai; 201203, China; 3.University of Chinese Academy of Sciences, Beijing; 100049, China; 4.Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, Shanghai Tech University, Shanghai; 200031, China
推荐引用方式 GB/T 7714	Zhang, Baohua,Li, Hui,Yu, Kunqian,et al. Molecular docking-based computational platform for high-throughput virtual screening[J]. CCF TRANSACTIONS ON HIGH PERFORMANCE COMPUTING,2022,4(1):63-74.
APA	Zhang, Baohua,Li, Hui,Yu, Kunqian,&Jin, Zhong.(2022).Molecular docking-based computational platform for high-throughput virtual screening.CCF TRANSACTIONS ON HIGH PERFORMANCE COMPUTING,4(1),63-74.
MLA	Zhang, Baohua,et al."Molecular docking-based computational platform for high-throughput virtual screening".CCF TRANSACTIONS ON HIGH PERFORMANCE COMPUTING 4.1(2022):63-74.