{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T16:34:18Z","timestamp":1767890058341,"version":"3.49.0"},"reference-count":34,"publisher":"MDPI AG","issue":"24","license":[{"start":{"date-parts":[[2021,12,14]],"date-time":"2021-12-14T00:00:00Z","timestamp":1639440000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["NRF-2018R1D1A1B07050744"],"award-info":[{"award-number":["NRF-2018R1D1A1B07050744"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["NRF-2019R1A2C1086914"],"award-info":[{"award-number":["NRF-2019R1A2C1086914"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Ministry of Agriculture, Food and Rural Affairs (MAFRA)","award":["grant no. 3200532 to D.T."],"award-info":[{"award-number":["grant no. 3200532 to D.T."]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>African swine fever virus (ASFV) is a highly contagious virus that causes severe hemorrhagic viral disease resulting in high mortality in domestic and wild pigs, until few antiviral agents can inhibit ASFV infections. Thus, new anti-ASFV drugs need to be urgently identified. Recently, we identified pentagastrin as a potential antiviral drug against ASFVs using molecular docking and machine learning models. However, the scoring functions are easily influenced by properties of protein pockets, resulting in a scoring bias. Here, we employed the 5\u2032-P binding pocket of AsfvPolX as a potential binding site to identify antiviral drugs and classified 13 AsfvPolX structures into three classes based on pocket parameters calculated by the SiteMap module. We then applied principal component analysis to eliminate this scoring bias, which was effective in making the SP Glide score more balanced between 13 AsfvPolX structures in the dataset. As a result, we identified cangrelor and fostamatinib as potential antiviral drugs against ASFVs. Furthermore, the classification of the pocket properties of AsfvPolX protein can provide an alternative approach to identify novel antiviral drugs by optimizing the scoring function of the docking programs. Here, we report a machine learning-based novel approach to generate high binding affinity compounds that are individually matched to the available classification of the pocket properties of AsfvPolX protein.<\/jats:p>","DOI":"10.3390\/ijms222413414","type":"journal-article","created":{"date-parts":[[2021,12,14]],"date-time":"2021-12-14T09:34:25Z","timestamp":1639474465000},"page":"13414","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":13,"title":["Identification of African Swine Fever Virus Inhibitors through High Performance Virtual Screening Using Machine Learning"],"prefix":"10.3390","volume":"22","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0786-6187","authenticated-orcid":false,"given":"Jiwon","family":"Choi","sequence":"first","affiliation":[{"name":"College of Pharmacy, Dongduk Women\u2019s University, Seoul 02748, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Dongseob","family":"Tark","sequence":"additional","affiliation":[{"name":"Laboratory for Infectious Disease Prevention, Korea Zoonosis Research Institute, Jeonbuk National University, Iksan 54596, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yun-Sook","family":"Lim","sequence":"additional","affiliation":[{"name":"Laboratory of RNA Viral Diseases, Korea Zoonosis Research Institute, Jeonbuk National University, Iksan 54596, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Soon B.","family":"Hwang","sequence":"additional","affiliation":[{"name":"Laboratory of RNA Viral Diseases, Korea Zoonosis Research Institute, Jeonbuk National University, Iksan 54596, Korea"},{"name":"Ilsong Institute of Life Science, Hallym University, Seoul 07247, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,12,14]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/j.tvjl.2017.12.025","article-title":"African swine fever: A re-emerging viral disease threatening the global pig industry","volume":"233","author":"Montoya","year":"2018","journal-title":"Vet. 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