TY - JOUR
T1 - Systemic in Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server
AU - Xu, Chi
AU - Ke, Zunhui
AU - Liu, Chuandong
AU - Wang, Zhihao
AU - Liu, Denghui
AU - Zhang, Lei
AU - Wang, Jingning
AU - He, Wenjun
AU - Xu, Zhimeng
AU - Li, Yanqing
AU - Yang, Yanan
AU - Huang, Zhaowei
AU - Lv, Panjing
AU - Wang, Xin
AU - Han, Dali
AU - Li, Yan
AU - Qiao, Nan
AU - Liu, Bing
N1 - Publisher Copyright:
© 2020 American Chemical Society. All rights reserved.
PY - 2020/12/28
Y1 - 2020/12/28
N2 - 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.
AB - 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.
UR - https://www.scopus.com/pages/publications/85099283264
U2 - 10.1021/acs.jcim.0c00821
DO - 10.1021/acs.jcim.0c00821
M3 - 文章
C2 - 32786695
AN - SCOPUS:85099283264
SN - 1549-9596
VL - 60
SP - 5735
EP - 5745
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 12
ER -
