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Systemic In Silico Screening in Drug Discovery for Coronavirus Disease (COVID-19) with an Online Interactive Web Server.
Xu, Chi; Ke, Zunhui; Liu, Chuandong; Wang, Zhihao; Liu, Denghui; Zhang, Lei; Wang, Jingning; He, Wenjun; Xu, Zhimeng; Li, Yanqing; Yang, Yanan; Huang, Zhaowei; Lv, Panjing; Wang, Xin; Han, Dali; Li, Yan; Qiao, Nan; Liu, Bing.
  • Xu C; Laboratory of Health Intelligence, Huawei Technologies Co., Ltd, Shenzhen 518100, China.
  • Ke Z; Wuhan Children's Hospital, Tongji Medical College, Huazhong University of Science & Technology, Wuhan 430000, China.
  • Liu C; Key Laboratory of Genomic and Precision Medicine, Beijing Institute of Genomics, Chinese Academy of Sciences, Beijing 100101, China.
  • Wang Z; College of Future Technology, Sino-Danish College, University of Chinese Academy of Sciences, Beijing, 100049 China.
  • Liu D; BioBank, The First Affiliated Hospital of Xi'an Jiaotong University, Shaanxi 710061, China.
  • Zhang L; MRC Centre for Molecular Bacteriology and Infection, Imperial College London, London SW7 2AZ, U.K.
  • Wang J; Laboratory of Health Intelligence, Huawei Technologies Co., Ltd, Shenzhen 518100, China.
  • He W; Laboratory of Health Intelligence, Huawei Technologies Co., Ltd, Shenzhen 518100, China.
  • Xu Z; Department of Pathogen Biology, School of Basic Medicine, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430030, China.
  • Li Y; Laboratory of Health Intelligence, Huawei Technologies Co., Ltd, Shenzhen 518100, China.
  • Yang Y; Laboratory of Health Intelligence, Huawei Technologies Co., Ltd, Shenzhen 518100, China.
  • Huang Z; BioBank, The First Affiliated Hospital of Xi'an Jiaotong University, Shaanxi 710061, China.
  • Lv P; BioBank, The First Affiliated Hospital of Xi'an Jiaotong University, Shaanxi 710061, China.
  • Wang X; Laboratory of Health Intelligence, Huawei Technologies Co., Ltd, Shenzhen 518100, China.
  • Han D; Department of Pathogen Biology, School of Basic Medicine, Tongji Medical College, Huazhong University of Science and Technology, Wuhan 430030, China.
  • Li Y; BioBank, The First Affiliated Hospital of Xi'an Jiaotong University, Shaanxi 710061, China.
  • Qiao N; Key Laboratory of Genomic and Precision Medicine, Beijing Institute of Genomics, Chinese Academy of Sciences, Beijing 100101, China.
  • Liu B; College of Future Technology, Sino-Danish College, University of Chinese Academy of Sciences, Beijing, 100049 China.
J Chem Inf Model ; 60(12): 5735-5745, 2020 12 28.
Article in English | MEDLINE | ID: covidwho-1065777
Semantic information from SemMedBD (by NLM)
1. Coronavirus Infections INTERACTS_WITH Virus
Subject
Coronavirus Infections
Predicate
INTERACTS_WITH
Object
Virus
2. ACE2 gene|ACE2 PART_OF Homo sapiens
Subject
ACE2 gene|ACE2
Predicate
PART_OF
Object
Homo sapiens
3. Laboratory LOCATION_OF Work
Subject
Laboratory
Predicate
LOCATION_OF
Object
Work
4. Coronavirus Infections INTERACTS_WITH Virus
Subject
Coronavirus Infections
Predicate
INTERACTS_WITH
Object
Virus
5. ACE2 gene|ACE2 PART_OF Homo sapiens
Subject
ACE2 gene|ACE2
Predicate
PART_OF
Object
Homo sapiens
6. Laboratory LOCATION_OF Work
Subject
Laboratory
Predicate
LOCATION_OF
Object
Work
ABSTRACT
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.
Subject(s)

Full text: Available Collection: International databases Database: MEDLINE Document Type: Article Main subject: Antiviral Agents / Drug Evaluation, Preclinical / SARS-CoV-2 / COVID-19 Subject: Antiviral Agents / Drug Evaluation, Preclinical / SARS-CoV-2 / COVID-19 Type of study: Diagnostic study / Screening study Language: English Journal: J Chem Inf Model Clinical aspect: Therapy Year: 2020

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Full text: Available Collection: International databases Database: MEDLINE Document Type: Article Main subject: Antiviral Agents / Drug Evaluation, Preclinical / SARS-CoV-2 / COVID-19 Subject: Antiviral Agents / Drug Evaluation, Preclinical / SARS-CoV-2 / COVID-19 Type of study: Diagnostic study / Screening study Language: English Journal: J Chem Inf Model Clinical aspect: Therapy Year: 2020
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