The emergence of the new coronavirus (nCoV-19) has impacted human health on a global scale, while the interaction between the virus and the host is the foundation of the disease. The viral genome codes a cluster of proteins, each with a unique function in the event of host invasion or viral development. Under the current adverse situation, we employ virtual screening tools in searching for drugs and natural products which have been already deposited in DrugBank in an attempt to accelerate the drug discovery process. This study provides an initial evaluation of current drug candidates from various reports using our systemic in silico drug screening based on structures of viral proteins and human ACE2 receptor. Additionally, we have built an interactive online platform (https://shennongproject.ai/) for browsing these results with the visual display of a small molecule docked on its potential target protein, without installing any specialized structural software. With continuous maintenance and incorporation of data from laboratory work, it may serve not only as the assessment tool for the new drug discovery but also an educational web site for the public.
基金：
National Natural Science Foundation of China [82041004]; HUST COVID-19 Rapid Response Call [2020kfyXGYJ036]; Zhejiang University special scientific research fund for COVID-19 prevention and control [2020XGZX089]; Shandong University special funding for COVID-19 [2020XGB02]; Key Research Program of Frontier Sciences, Chinese Academy of Sciences [ZDBS-LYSM013]
语种：
外文
被引次数：
WOS：
PubmedID：
中科院(CAS)分区：
出版当年[2019]版：
大类|2 区化学
小类|2 区药物化学2 区计算机：信息系统2 区计算机：跨学科应用3 区化学综合
最新[2025]版：
大类|2 区化学
小类|2 区化学：综合3 区药物化学3 区计算机：信息系统3 区计算机：跨学科应用
JCR分区：
出版当年[2018]版：
Q1COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONSQ1CHEMISTRY, MEDICINALQ1COMPUTER SCIENCE, INFORMATION SYSTEMSQ2CHEMISTRY, MULTIDISCIPLINARY
最新[2023]版：
Q1CHEMISTRY, MEDICINALQ1COMPUTER SCIENCE, INFORMATION SYSTEMSQ1COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONSQ2CHEMISTRY, MULTIDISCIPLINARY
第一作者单位：[1]Huawei Technol Co Ltd, Lab Hlth Intelligence, Shenzhen 518100, Peoples R China
通讯作者：
通讯机构：[3]Chinese Acad Sci, Beijing Inst Genom, Key Lab Genom & Precis Med, Beijing 100101, Peoples R China[4]Univ Chinese Acad Sci, Coll Future Technol, Sino Danish Coll, Beijing 100049, Peoples R China[5]Xi An Jiao Tong Univ, Affiliated Hosp 1, BioBank, Xian 710061, Shaanxi, Peoples R China[6]Imperial Coll London, MRC Ctr Mol Bacteriol & Infect, London SW7 2AZ, England[7]Huazhong Univ Sci & Technol, Tongji Med Coll, Sch Basic Med, Dept Pathogen Biol, Wuhan 430030, Peoples R China[8]Xi An Jiao Tong Univ, Instrument Anal Ctr, Xian 710049, Shaanxi, Peoples R China[9]Huazhong Univ Sci & Technol, Tongji Hosp, Tongji Med Coll, Dept Pediat, Wuhan 430030, Peoples R China[10]Chinese Acad Sci, Inst Stem Cell & Regenerat, Beijing 100101, Peoples R China[11]China Natl Ctr Bioinformat, Beijing 100101, Peoples R China
推荐引用方式(GB/T 7714)：
Xu Chi,Ke Zunhui,Liu Chuandong,et al.Systemic In Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server[J].JOURNAL OF CHEMICAL INFORMATION AND MODELING.2020,60(12):5735-5745.doi:10.1021/acs.jcim.0c00821.
APA：
Xu, Chi,Ke, Zunhui,Liu, Chuandong,Wang, Zhihao,Liu, Denghui...&Liu, Bing.(2020).Systemic In Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server.JOURNAL OF CHEMICAL INFORMATION AND MODELING,60,(12)
MLA：
Xu, Chi,et al."Systemic In Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server".JOURNAL OF CHEMICAL INFORMATION AND MODELING 60..12(2020):5735-5745
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