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Some interesting examples of computational drug discovery are anti-AIDS drugs, where HIV protease and reverse transcriptase have been targeted by agents developed using computational methods. Various computational methods that have been applied to anti-viral research include, ligand-based methods that rely on known active compounds i.e., pharmacophore modeling, machine learning or classical QSAR; structure-based methods that rely on an experimentally determined 3D structure of the targets i.e., molecular docking and molecular dynamics and methods for development of vaccines such as reverse vaccinology; structural vaccinology and vaccine epitope prediction. In this review we summarize these approaches as they were applied to battle viral diseases and underscore their importance for anti-viral research. We discuss the role of computational methods in the development of small molecules and vaccines against, human immunodeficiency virus, yellow fever, human papilloma virus, SARS-CoV-2, and other viruses. Various computational tools available for abovementioned purposes have been listed and described. A discussion on application of artificial intelligence-based methods for antiviral drug discovery has also been included.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1568026623666221019110334","type":"journal-article","created":{"date-parts":[[2022,10,20]],"date-time":"2022-10-20T11:57:37Z","timestamp":1666267057000},"page":"2190-2206","update-policy":"https:\/\/doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["Computational Approaches in the Discovery and Development of Therapeutic\nand Prophylactic Agents for Viral Diseases"],"prefix":"10.2174","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1039-064X","authenticated-orcid":true,"given":"Anand","family":"Gaurav","sequence":"first","affiliation":[{"name":"Faculty of Pharmaceutical Sciences, UCSI University, Taman Connaught, Cheras, Kuala Lumpur, 56000, Malaysia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Neetu","family":"Agrawal","sequence":"additional","affiliation":[{"name":"Institute of Pharmaceutical Research, GLA University, NH-2, P.O. 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