{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,9]],"date-time":"2026-03-09T23:22:55Z","timestamp":1773098575491,"version":"3.50.1"},"reference-count":50,"publisher":"MDPI AG","issue":"12","license":[{"start":{"date-parts":[[2021,6,11]],"date-time":"2021-06-11T00:00:00Z","timestamp":1623369600000},"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-2017R1A2B3002241"],"award-info":[{"award-number":["NRF-2017R1A2B3002241"]}],"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-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-2019R1A2C2084535"],"award-info":[{"award-number":["NRF-2019R1A2C2084535"]}],"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"}]},{"DOI":"10.13039\/501100003725","name":"National Research Foundation of Korea","doi-asserted-by":"publisher","award":["NRF-2021R1A2C3003496"],"award-info":[{"award-number":["NRF-2021R1A2C3003496"]}],"id":[{"id":"10.13039\/501100003725","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003624","name":"Ministry of Agriculture, Food and Rural Affairs","doi-asserted-by":"publisher","award":["grant no. 320053-2 to D.T."],"award-info":[{"award-number":["grant no. 320053-2 to D.T."]}],"id":[{"id":"10.13039\/501100003624","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>African swine fever virus (ASFV) causes a highly contagious and severe hemorrhagic viral disease with high mortality in domestic pigs of all ages. Although the virus is harmless to humans, the ongoing ASFV epidemic could have severe economic consequences for global food security. Recent studies have found a few antiviral agents that can inhibit ASFV infections. However, currently, there are no vaccines or antiviral drugs. Hence, there is an urgent need to identify new drugs to treat ASFV. Based on the structural information data on the targets of ASFV, we used molecular docking and machine learning models to identify novel antiviral agents. We confirmed that compounds with high affinity present in the region of interest belonged to subsets in the chemical space using principal component analysis and k-means clustering in molecular docking studies of FDA-approved drugs. These methods predicted pentagastrin as a potential antiviral drug against ASFVs. Finally, it was also observed that the compound had an inhibitory effect on AsfvPolX activity. Results from the present study suggest that molecular docking and machine learning models can play an important role in identifying potential antiviral drugs against ASFVs.<\/jats:p>","DOI":"10.3390\/molecules26123592","type":"journal-article","created":{"date-parts":[[2021,6,11]],"date-time":"2021-06-11T12:44:37Z","timestamp":1623415477000},"page":"3592","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":12,"title":["Prediction of African Swine Fever Virus Inhibitors by Molecular Docking-Driven Machine Learning Models"],"prefix":"10.3390","volume":"26","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0786-6187","authenticated-orcid":false,"given":"Jiwon","family":"Choi","sequence":"first","affiliation":[{"name":"Department of Oral Pathology, Oral Cancer Research Institute, Yonsei University College of Dentistry, Seoul 03722, Korea"},{"name":"Met Life Sciences Co. Ltd., Seoul 03722, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jun Seop","family":"Yun","sequence":"additional","affiliation":[{"name":"Department of Oral Pathology, Oral Cancer Research Institute, Yonsei University College of Dentistry, Seoul 03722, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hyeeun","family":"Song","sequence":"additional","affiliation":[{"name":"Department of Oral Pathology, Oral Cancer Research Institute, Yonsei University College of Dentistry, Seoul 03722, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yong-Keol","family":"Shin","sequence":"additional","affiliation":[{"name":"Enzynomics Co. Ltd., Yuseong-gu, Daejeon 34050, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Young-Hoon","family":"Kang","sequence":"additional","affiliation":[{"name":"Enzynomics Co. Ltd., Yuseong-gu, Daejeon 34050, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Palinda Ruvan","family":"Munashingha","sequence":"additional","affiliation":[{"name":"Enzynomics Co. Ltd., Yuseong-gu, Daejeon 34050, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jeongyeon","family":"Yoon","sequence":"additional","affiliation":[{"name":"Enzynomics Co. Ltd., Yuseong-gu, Daejeon 34050, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3087-5276","authenticated-orcid":false,"given":"Nam Hee","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Oral Pathology, Oral Cancer Research Institute, Yonsei University College of Dentistry, Seoul 03722, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3614-1764","authenticated-orcid":false,"given":"Hyun Sil","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Oral Pathology, Oral Cancer Research Institute, Yonsei University College of Dentistry, Seoul 03722, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7318-6112","authenticated-orcid":false,"given":"Jong In","family":"Yook","sequence":"additional","affiliation":[{"name":"Department of Oral Pathology, Oral Cancer Research Institute, Yonsei University College of Dentistry, Seoul 03722, Korea"},{"name":"Met Life Sciences Co. Ltd., Seoul 03722, 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 03722, Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2021,6,11]]},"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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