De novo generation of dual-target ligands for the treatment of SARS-CoV-2 using deep learning, virtual screening, and molecular dynamic simulations

Author:

Humayun Fahad12,Khan Fatima3,Khan Abbas12,Alshammari Abdulrahman4,Ji Jun5,Farhan Ali6,Fawad Nasim7,Alam Waheed3,Ali Arif12,Wei Dong-Qing128

Affiliation:

1. Department of Bioinformatics and Biological Statistics, School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, PR China

2. State Key Laboratory of Microbial Metabolism and School of Life Sciences and Biotechnology, Shanghai Jiao Tong University, Shanghai, PR China

3. National Institute of Health, Islamabad, Pakistan

4. Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, Riyadh, Saudi Arabia

5. Henan Provincial Engineering and Technology Center of Health Products for Livestock and Poultry, Henan Provincial Engineering and Technology Center of Animal Disease Diagnosis and Integrated Control, Nanyang Normal University, Nanyang, PR China

6. Department of Chemistry, Chung Yuan Christian University, Taoyuan, Taiwan

7. Poultry Research Institute, Rawalpindi, Pakistan

8. Centre for Research in Molecular Modeling, Concordia University, Québec, Canada

Funder

National Science Foundation of China

Ministry of Science and Technology of China

the Science and Technology Commission of Shanghai Municipality

SJTU JiRLMDS Joint Research Fund and Joint Research Funds for Medical and Engineering and Scientific Research at Shanghai Jiao Tong University

King Saud University

Publisher

Informa UK Limited

Subject

Molecular Biology,General Medicine,Structural Biology

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