{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,13]],"date-time":"2026-05-13T03:18:47Z","timestamp":1778642327610,"version":"3.51.4"},"reference-count":153,"publisher":"Oxford University Press (OUP)","issue":"1","license":[{"start":{"date-parts":[[2021,10,8]],"date-time":"2021-10-08T00:00:00Z","timestamp":1633651200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"DOI":"10.13039\/501100002965","name":"Northeast Forestry University","doi-asserted-by":"publisher","award":["2019A04"],"award-info":[{"award-number":["2019A04"]}],"id":[{"id":"10.13039\/501100002965","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["2021YFC2100100"],"award-info":[{"award-number":["2021YFC2100100"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["61771165"],"award-info":[{"award-number":["61771165"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["62072095"],"award-info":[{"award-number":["62072095"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2022,1,17]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The outbreak of acute respiratory disease in 2019, namely Coronavirus Disease-2019 (COVID-19), has become an unprecedented healthcare crisis. To mitigate the pandemic, there are a lot of collective and multidisciplinary efforts in facilitating the rapid discovery of protein inhibitors or drugs against COVID-19. Although many computational methods to predict protein inhibitors have been developed [ 1\u2013 5], few systematic reviews on these methods have been published. Here, we provide a comprehensive overview of the existing methods to discover potential inhibitors of COVID-19 virus, so-called severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). First, we briefly categorize and describe computational approaches by the basic algorithms involved in. Then we review the related biological datasets used in such predictions. Furthermore, we emphatically discuss current knowledge on SARS-CoV-2 inhibitors with the latest findings and development of computational methods in uncovering protein inhibitors against COVID-19.<\/jats:p>","DOI":"10.1093\/bib\/bbab416","type":"journal-article","created":{"date-parts":[[2021,9,16]],"date-time":"2021-09-16T11:10:35Z","timestamp":1631790635000},"source":"Crossref","is-referenced-by-count":20,"title":["A survey on computational methods in discovering protein inhibitors of SARS-CoV-2"],"prefix":"10.1093","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8454-9954","authenticated-orcid":false,"given":"Qiaoming","family":"Liu","sequence":"first","affiliation":[{"name":"Key Laboratory of Tree Genetics and Breeding, Northeast Forestry University, Harbin, Heilongjiang 150001, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9286-6562","authenticated-orcid":false,"given":"Jun","family":"Wan","sequence":"additional","affiliation":[{"name":"Department of BioHealth Informatics, School of Informatics and Computing, Indiana University\u2013Purdue University Indianapolis, Indianapolis, IN, USA"},{"name":"Department of Medical and Molecular Genetics, Indiana University School of Medicine, Indianapolis, IN, USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guohua","family":"Wang","sequence":"additional","affiliation":[{"name":"Key Laboratory of Tree Genetics and Breeding, Northeast Forestry University, Harbin, Heilongjiang 150001, China"},{"name":"Information and Computer Engineering College, Northeast Forestry University, Harbin, Heilongjiang 150001, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2021,10,8]]},"reference":[{"key":"2022011921222168000_ref1","doi-asserted-by":"crossref","first-page":"104186","DOI":"10.1016\/j.compbiomed.2020.104186","article-title":"A computational drug repurposing approach in identifying the cephalosporin antibiotic and anti-hepatitis C drug derivatives for COVID-19 treatment","volume":"130","author":"Kumar","year":"2021","journal-title":"Comput Biol Med"},{"issue":"2","key":"2022011921222168000_ref2","doi-asserted-by":"crossref","first-page":"1225","DOI":"10.1093\/bib\/bbaa209","article-title":"Potential inhibitors for the novel coronavirus (SARS-CoV-2)","volume":"22","author":"Han","year":"2021","journal-title":"Brief Bioinform"},{"issue":"1","key":"2022011921222168000_ref3","doi-asserted-by":"crossref","first-page":"e2000113","DOI":"10.1002\/minf.202000113","article-title":"QSAR Modeling of SARS-CoV M(pro) inhibitors identifies sufugolix, cenicriviroc, proglumetacin, and other drugs as candidates for repurposing against SARS-CoV-2","volume":"40","author":"Alves","year":"2021","journal-title":"Mol Inform"},{"issue":"6","key":"2022011921222168000_ref4","doi-asserted-by":"crossref","first-page":"995","DOI":"10.1002\/2211-5463.12875","article-title":"Potential anti-SARS-CoV-2 drug candidates identified through virtual screening of the ChEMBL database for compounds that target the main coronavirus protease","volume":"10","author":"Tsuji","year":"2020","journal-title":"FEBS Open Bio"},{"key":"2022011921222168000_ref5","doi-asserted-by":"crossref","first-page":"1203","DOI":"10.12688\/f1000research.26731.1","article-title":"Bioinformatic study to discover natural molecules with activity against COVID-19","volume":"9","author":"Singh","year":"2020","journal-title":"F1000Res"},{"key":"2022011921222168000_ref6","doi-asserted-by":"crossref","first-page":"e200254","DOI":"10.1590\/0074-02760200254","article-title":"COVID-19: molecular targets, drug repurposing and new avenues for drug discovery","volume":"115","author":"Senger","year":"2020","journal-title":"Mem Inst Oswaldo Cruz"},{"key":"2022011921222168000_ref7","doi-asserted-by":"crossref","first-page":"17","DOI":"10.1016\/j.eap.2020.08.002","article-title":"Economic, social and political issues raised by the COVID-19 pandemic","volume":"68","author":"Tisdell","year":"2020","journal-title":"Economic analysis and policy"},{"key":"2022011921222168000_ref8","doi-asserted-by":"crossref","first-page":"176","DOI":"10.1016\/j.jbusres.2020.05.030","article-title":"The impact of Covid-19 pandemic on corporate social responsibility and marketing philosophy","volume":"116","author":"He","year":"2020","journal-title":"J Bus Res"},{"key":"2022011921222168000_ref9","doi-asserted-by":"crossref","first-page":"604447","DOI":"10.3389\/fmolb.2021.604447","article-title":"Emerging therapeutic approaches to combat COVID-19: present status and future perspectives","volume":"8","author":"Vivekanandhan","year":"2021","journal-title":"Front Mol Biosci"},{"issue":"3","key":"2022011921222168000_ref10","doi-asserted-by":"crossref","first-page":"162","DOI":"10.2174\/157017941703200610221527","article-title":"Structural biology aids the research of new anti-COVID-19 drugs","volume":"17","author":"","year":"2020","journal-title":"Current Organic Synthesis"},{"issue":"2","key":"2022011921222168000_ref11","doi-asserted-by":"crossref","first-page":"448","DOI":"10.3390\/molecules26020448","article-title":"Natural and nature-derived products targeting human coronaviruses","volume":"26","author":"Vougogiannopoulou","year":"2021","journal-title":"Molecules"},{"issue":"2","key":"2022011921222168000_ref12","doi-asserted-by":"crossref","first-page":"626","DOI":"10.1038\/s41418-020-00720-9","article-title":"COVID-19 vaccines: where we stand and challenges ahead","volume":"28","author":"Forni","year":"2021","journal-title":"Cell Death Differ"},{"key":"2022011921222168000_ref13","first-page":"jmv.27191","article-title":"Updated SARS-CoV-2 single nucleotide variants and mortality association","author":"Fang","year":"2021","journal-title":"J Med Virol"},{"key":"2022011921222168000_ref14","doi-asserted-by":"crossref","first-page":"593548","DOI":"10.3389\/fmicb.2020.593548","article-title":"Genetic spectrum and distinct evolution patterns of SARS-CoV-2","volume":"11","author":"Liu","year":"2020","journal-title":"Front Microbiol"},{"issue":"6531","key":"2022011921222168000_ref15","doi-asserted-by":"crossref","first-page":"850","DOI":"10.1126\/science.abf9302","article-title":"Prospective mapping of viral mutations that escape antibodies used to treat COVID-19","volume":"371","author":"Starr","year":"2021","journal-title":"Science"},{"key":"2022011921222168000_ref16","article-title":"Neutralization of variant under investigation B.1.617 with sera of BBV152 vaccinees","author":"Yadav","year":"2021","journal-title":"bioRxiv"},{"key":"2022011921222168000_ref17","article-title":"In silico screening of some naturally occurring bioactive compounds predicts potential inhibitors against SARS-COV-2 (COVID-19) protease","author":"","year":"2020","journal-title":"arXiv preprint arXiv:2004.01634"},{"issue":"1","key":"2022011921222168000_ref18","doi-asserted-by":"crossref","first-page":"e06001","DOI":"10.1016\/j.heliyon.2021.e06001","article-title":"Potential compounds from several Indonesian plants to prevent SARS-CoV-2 infection: a mini-review of SARS-CoV-2 therapeutic targets","volume":"7","author":"Illian","year":"2021","journal-title":"Heliyon"},{"issue":"8","key":"2022011921222168000_ref19","doi-asserted-by":"crossref","first-page":"1729","DOI":"10.1007\/s00705-020-04693-5","article-title":"The potential of drug repositioning as a short-term strategy for the control and treatment of COVID-19 (SARS-CoV-2): a systematic review","volume":"165","author":"Lima","year":"2020","journal-title":"Arch Virol"},{"issue":"10","key":"2022011921222168000_ref20","doi-asserted-by":"crossref","first-page":"1351","DOI":"10.1016\/j.bcp.2012.08.012","article-title":"Development of chemical inhibitors of the SARS coronavirus: viral helicase as a potential target","volume":"84","author":"Keum","year":"2012","journal-title":"Biochem Pharmacol"},{"issue":"18","key":"2022011921222168000_ref21","doi-asserted-by":"crossref","first-page":"12964","DOI":"10.1039\/C6CP01555G","article-title":"Comprehensive evaluation of ten docking programs on a diverse set of protein\u2013ligand complexes: the prediction accuracy of sampling power and scoring power","volume":"18","author":"Wang","year":"2016","journal-title":"Phys Chem Chem Phys"},{"issue":"9","key":"2022011921222168000_ref22","doi-asserted-by":"crossref","first-page":"1624","DOI":"10.1016\/j.drudis.2020.07.005","article-title":"Advancing computer-aided drug discovery (CADD) by big data and data-driven machine learning modeling","volume":"25","author":"Zhao","year":"2020","journal-title":"Drug Discov Today"},{"key":"2022011921222168000_ref23","doi-asserted-by":"crossref","first-page":"192","DOI":"10.1016\/j.semcancer.2020.01.010","article-title":"Structure-based drug repositioning: potential and limits","volume":"68","author":"Adasme","year":"2021","journal-title":"Semin Cancer Biol"},{"issue":"1","key":"2022011921222168000_ref24","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1002\/(SICI)1099-1352(199601)9:1<1::AID-JMR241>3.0.CO;2-6","article-title":"Automated docking of flexible ligands: applications of AutoDock","volume":"9","author":"Goodsell","year":"1996","journal-title":"J Mol Recognit"},{"issue":"2","key":"2022011921222168000_ref25","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J Comput Chem"},{"issue":"12","key":"2022011921222168000_ref26","doi-asserted-by":"crossref","first-page":"e1004586","DOI":"10.1371\/journal.pcbi.1004586","article-title":"AutoDockFR: advances in protein-ligand docking with explicitly specified binding site flexibility","volume":"11","author":"Ravindranath","year":"2015","journal-title":"PLoS Comput Biol"},{"issue":"1","key":"2022011921222168000_ref27","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1002\/prot.10389","article-title":"ZDOCK: an initial-stage protein-docking algorithm","volume":"52","author":"Chen","year":"2003","journal-title":"Proteins"},{"issue":"7","key":"2022011921222168000_ref28","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","article-title":"Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy","volume":"47","author":"Friesner","year":"2004","journal-title":"J Med Chem"},{"key":"2022011921222168000_ref29","volume-title":"SAE Technical Paper","author":"Paranjpe","year":"1992"},{"issue":"4","key":"2022011921222168000_ref30","first-page":"171","article-title":"Molecular recognition by induced fit: how fit is the concept?","volume":"16","author":"Bosshard","year":"2001","journal-title":"Phys Ther"},{"issue":"11","key":"2022011921222168000_ref31","doi-asserted-by":"crossref","first-page":"3315","DOI":"10.1021\/jm051197e","article-title":"MolDock: a new technique for high-accuracy molecular docking","volume":"49","author":"Thomsen","year":"2006","journal-title":"J Med Chem"},{"issue":"8","key":"2022011921222168000_ref32","doi-asserted-by":"crossref","first-page":"1472","DOI":"10.1093\/bioinformatics\/bti229","article-title":"M-ZDOCK: a grid-based approach for C n symmetric multimer docking","volume":"21","author":"Pierce","year":"2005","journal-title":"Bioinformatics"},{"issue":"3","key":"2022011921222168000_ref33","doi-asserted-by":"crossref","first-page":"e1504","DOI":"10.1002\/wcms.1504","article-title":"Current advances in ligand-based target prediction","volume":"11","author":"Yang","year":"2020","journal-title":"WIREs Comput Molecular Sci"},{"issue":"6","key":"2022011921222168000_ref34","doi-asserted-by":"crossref","first-page":"1953","DOI":"10.1021\/ci0501847","article-title":"McQSAR: a multiconformational quantitative structure\u2212 activity relationship engine driven by genetic algorithms","volume":"45","author":"Vainio","year":"2005","journal-title":"J Chem Inf Model"},{"key":"2022011921222168000_ref35","volume-title":"Molecular modeling software packages (Version 2.0)","author":"Sybyl","year":"2012"},{"issue":"6","key":"2022011921222168000_ref36","doi-asserted-by":"crossref","first-page":"2073","DOI":"10.1016\/j.polymer.2003.12.014","article-title":"A TOPS-MODE approach to predict permeability coefficients","volume":"45","author":"Gonz\u00e1lez","year":"2004","journal-title":"Polymer"},{"issue":"1","key":"2022011921222168000_ref37","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","article-title":"LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters","volume":"45","author":"Wolber","year":"2005","journal-title":"J Chem Inf Model"},{"issue":"W1","key":"2022011921222168000_ref38","doi-asserted-by":"crossref","first-page":"W443","DOI":"10.1093\/nar\/gkv315","article-title":"PLIP: fully automated protein\u2013ligand interaction profiler","volume":"43","author":"Salentin","year":"2015","journal-title":"Nucleic Acids Res"},{"issue":"3","key":"2022011921222168000_ref39","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1002\/prot.22913","article-title":"FINDSITE-metal: integrating evolutionary information and machine learning for structure-based metal-binding site prediction at the proteome level","volume":"79","author":"Brylinski","year":"2011","journal-title":"Proteins"},{"key":"2022011921222168000_ref40","doi-asserted-by":"crossref","first-page":"21","DOI":"10.1016\/j.ejps.2013.10.005","article-title":"CORAL software: prediction of carcinogenicity of drugs by means of the Monte Carlo method","volume":"52","author":"Toropova","year":"2014","journal-title":"Eur J Pharm Sci"},{"key":"2022011921222168000_ref41","doi-asserted-by":"crossref","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","volume-title":"Chemical Biology","author":"Dallakyan","year":"2015"},{"issue":"8","key":"2022011921222168000_ref42","doi-asserted-by":"crossref","first-page":"1521","DOI":"10.1021\/acs.jcim.5b00136","article-title":"LiSiCA: a software for ligand-based virtual screening and its application for the discovery of butyrylcholinesterase inhibitors","volume":"55","author":"Le\u0161nik","year":"2015","journal-title":"J Chem Inf Model"},{"issue":"W1","key":"2022011921222168000_ref43","doi-asserted-by":"crossref","first-page":"W448","DOI":"10.1093\/nar\/gkv306","article-title":"MTiOpenScreen: a web server for structure-based virtual screening","volume":"43","author":"Labb\u00e9","year":"2015","journal-title":"Nucleic Acids Res"},{"issue":"6","key":"2022011921222168000_ref44","doi-asserted-by":"crossref","first-page":"525","DOI":"10.1007\/s10822-011-9438-9","article-title":"iScreen: world\u2019s first cloud-computing web server for virtual screening and de novo drug design based on TCM database@ Taiwan","volume":"25","author":"Tsai","year":"2011","journal-title":"J Comput Aided Mol Des"},{"key":"2022011921222168000_ref45","article-title":"DockThor 2.0: a free web server for protein-ligand virtual screening","author":"Guedes","year":"2017","journal-title":"XIX SBQT\u2013Simp\u00f3sio Brasileiro de Qu\u00edmica Te\u00f3rica"},{"issue":"9","key":"2022011921222168000_ref46","doi-asserted-by":"crossref","first-page":"339","DOI":"10.6026\/97320630001339","article-title":"Docking of phosphonate and trehalose analog inhibitors into M. tuberculosis mycolyltransferase Ag85C: comparison of the two scoring fitness functions GoldScore and ChemScore, in the GOLD software","volume":"1","author":"Annamala","year":"2007","journal-title":"Bioinformation"},{"issue":"3","key":"2022011921222168000_ref47","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1002\/prot.20217","article-title":"FlexX-scan: fast, structure-based virtual screening","volume":"57","author":"Schellhammer","year":"2004","journal-title":"PROTEINS"},{"issue":"7553","key":"2022011921222168000_ref48","doi-asserted-by":"crossref","first-page":"436","DOI":"10.1038\/nature14539","article-title":"Deep learning","volume":"521","author":"LeCun","year":"2015","journal-title":"Nature"},{"key":"2022011921222168000_ref49","doi-asserted-by":"crossref","first-page":"74122","DOI":"10.1109\/ACCESS.2019.2920592","article-title":"Nonlinear subspace clustering via adaptive graph regularized autoencoder","volume":"7","author":"Ji","year":"2019","journal-title":"IEEE Access"},{"key":"2022011921222168000_ref50","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1016\/j.ins.2019.07.035","article-title":"TPNE: topology preserving network embedding","volume":"504","author":"Xie","year":"2019","journal-title":"Inform Sci"},{"key":"2022011921222168000_ref51","doi-asserted-by":"crossref","first-page":"74040","DOI":"10.1109\/ACCESS.2019.2920688","article-title":"Fast sparse deep neural networks: theory and performance analysis","volume":"7","author":"Zhao","year":"2019","journal-title":"IEEE Access"},{"issue":"1\u20133","key":"2022011921222168000_ref52","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1016\/0169-7439(87)80084-9","article-title":"Principal component analysis","volume":"2","author":"Wold","year":"1987","journal-title":"Chemom Intel Lab Syst"},{"issue":"6755","key":"2022011921222168000_ref53","doi-asserted-by":"crossref","first-page":"788","DOI":"10.1038\/44565","article-title":"Learning the parts of objects by non-negative matrix factorization","volume":"401","author":"Lee","year":"1999","journal-title":"Nature"},{"issue":"5500","key":"2022011921222168000_ref54","doi-asserted-by":"crossref","first-page":"2323","DOI":"10.1126\/science.290.5500.2323","article-title":"Nonlinear dimensionality reduction by locally linear embedding","volume":"290","author":"Roweis","year":"2000","journal-title":"Science"},{"key":"2022011921222168000_ref55","volume-title":"Advances in Neural Information Processing Systems","author":"Ng","year":"2002"},{"issue":"1","key":"2022011921222168000_ref56","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41467-018-06318-7","article-title":"Single cell RNA sequencing of human liver reveals distinct intrahepatic macrophage populations","volume":"9","author":"MacParland","year":"2018","journal-title":"Nat Commun"},{"issue":"5","key":"2022011921222168000_ref57","doi-asserted-by":"crossref","first-page":"483","DOI":"10.1038\/nmeth.4236","article-title":"SC3: consensus clustering of single-cell RNA-seq data","volume":"14","author":"Kiselev","year":"2017","journal-title":"Nat Methods"},{"issue":"7","key":"2022011921222168000_ref58","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1038\/s41576-019-0122-6","article-title":"Deep learning: new computational modelling techniques for genomics","volume":"20","author":"","year":"2019","journal-title":"Nature Reviews Genetics"},{"issue":"4","key":"2022011921222168000_ref59","doi-asserted-by":"crossref","first-page":"191","DOI":"10.1038\/s42256-019-0037-0","article-title":"Clustering single-cell RNA-seq data with a model-based deep learning approach","volume":"1","author":"Tian","year":"2019","journal-title":"Nature Machine Intelligence"},{"issue":"9","key":"2022011921222168000_ref60","doi-asserted-by":"crossref","first-page":"1038","DOI":"10.1038\/s41587-019-0224-x","article-title":"Deep learning enables rapid identification of potent DDR1 kinase inhibitors","volume":"37","author":"Zhavoronkov","year":"2019","journal-title":"Nat Biotechnol"},{"key":"2022011921222168000_ref61","doi-asserted-by":"crossref","first-page":"204","DOI":"10.1016\/j.compbiolchem.2017.03.008","article-title":"DrugClust: a machine learning approach for drugs side effects prediction","volume":"68","author":"Dimitri","year":"2017","journal-title":"Comput Biol Chem"},{"key":"2022011921222168000_ref62","doi-asserted-by":"crossref","first-page":"441","DOI":"10.1016\/j.compbiolchem.2019.05.008","article-title":"THPep: a machine learning-based approach for predicting tumor homing peptides","volume":"80","author":"Shoombuatong","year":"2019","journal-title":"Comput Biol Chem"},{"key":"2022011921222168000_ref63","doi-asserted-by":"crossref","first-page":"107377","DOI":"10.1016\/j.compbiolchem.2020.107377","article-title":"A recurrent neural network model to predict blood\u2013brain barrier permeability","volume":"89","author":"Alsenan","year":"2020","journal-title":"Comput Biol Chem"},{"issue":"25","key":"2022011921222168000_ref64","doi-asserted-by":"crossref","first-page":"4289","DOI":"10.2174\/092986712802884259","article-title":"Machine learning techniques and drug design","volume":"19","author":"Gertrudes","year":"2012","journal-title":"Curr Med Chem"},{"issue":"9","key":"2022011921222168000_ref65","doi-asserted-by":"crossref","first-page":"961","DOI":"10.1080\/17460441.2021.1918098","article-title":"Machine learning techniques applied to the drug design and discovery of new antivirals: a brief look over the past decade","volume":"16","author":"Serafim","year":"2021","journal-title":"Expert Opin Drug Discovery"},{"issue":"1","key":"2022011921222168000_ref66","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1016\/S0097-8485(01)00094-8","article-title":"Drug design by machine learning: support vector machines for pharmaceutical data analysis","volume":"26","author":"Burbidge","year":"2001","journal-title":"Comput Chem"},{"key":"2022011921222168000_ref67","article-title":"Persistent spectral\u2013based machine learning (PerSpect ML) for protein-ligand binding affinity prediction","volume-title":"Science Advances","author":"Meng","year":"2021"},{"issue":"1","key":"2022011921222168000_ref68","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41392-020-00417-y","article-title":"Drug repurposing for COVID-19 using machine learning and mechanistic models of signal transduction circuits related to SARS-CoV-2 infection","volume":"5","author":"Loucera","year":"2020","journal-title":"Signal Transduct Target Ther"},{"issue":"9","key":"2022011921222168000_ref69","doi-asserted-by":"crossref","first-page":"1961","DOI":"10.3390\/jcm10091961","article-title":"A state-of-the-art survey on artificial intelligence to fight COVID-19","volume":"10","author":"Islam","year":"2021","journal-title":"J Clin Med"},{"key":"2022011921222168000_ref70","article-title":"Drug repositioning by merging active subnetworks validated in cancer and COVID-19","author":"Lucchetta","year":"2021","journal-title":"medRxiv"},{"issue":"D1","key":"2022011921222168000_ref71","doi-asserted-by":"crossref","first-page":"D1388","DOI":"10.1093\/nar\/gkaa971","article-title":"PubChem in 2021: new data content and improved web interfaces","volume":"49","author":"Kim","year":"2021","journal-title":"Nucleic Acids Res"},{"issue":"D1","key":"2022011921222168000_ref72","doi-asserted-by":"crossref","first-page":"D1100","DOI":"10.1093\/nar\/gkr777","article-title":"ChEMBL: a large-scale bioactivity database for drug discovery","volume":"40","author":"Gaulton","year":"2012","journal-title":"Nucleic Acids Res"},{"issue":"suppl_1","key":"2022011921222168000_ref73","doi-asserted-by":"crossref","first-page":"D901","DOI":"10.1093\/nar\/gkm958","article-title":"DrugBank: a knowledgebase for drugs, drug actions and drug targets","volume":"36","author":"Wishart","year":"2008","journal-title":"Nucleic Acids Res"},{"issue":"D1","key":"2022011921222168000_ref74","doi-asserted-by":"crossref","first-page":"D1137","DOI":"10.1093\/nar\/gkx1088","article-title":"SuperDRUG2: a one stop resource for approved\/marketed drugs","volume":"46","author":"Siramshetty","year":"2018","journal-title":"Nucleic Acids Res"},{"issue":"11","key":"2022011921222168000_ref75","doi-asserted-by":"crossref","first-page":"1540","DOI":"10.1093\/bioinformatics\/bts186","article-title":"E-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design","volume":"28","author":"Pihan","year":"2012","journal-title":"Bioinformatics"},{"issue":"Database","key":"2022011921222168000_ref76","doi-asserted-by":"crossref","first-page":"D198","DOI":"10.1093\/nar\/gkl999","article-title":"BindingDB: a web-accessible database of experimentally determined protein\u2013ligand binding affinities","volume":"35","author":"Liu","year":"2007","journal-title":"Nucleic Acids Res"},{"issue":"90001","key":"2022011921222168000_ref77","doi-asserted-by":"crossref","first-page":"D535","DOI":"10.1093\/nar\/gkj109","article-title":"BioGRID: a general repository for interaction datasets","volume":"34","author":"Stark","year":"2006","journal-title":"Nucleic Acids Res"},{"issue":"Database","key":"2022011921222168000_ref78","doi-asserted-by":"crossref","first-page":"D521","DOI":"10.1093\/nar\/gkl923","article-title":"HMDB: the human metabolome database","volume":"35","author":"Wishart","year":"2007","journal-title":"Nucleic Acids Res"},{"issue":"suppl_1","key":"2022011921222168000_ref79","doi-asserted-by":"crossref","first-page":"D480","DOI":"10.1093\/nar\/gkp1002","article-title":"SMPDB: the small molecule pathway database","volume":"38","author":"Frolkis","year":"2010","journal-title":"Nucleic Acids Res"},{"key":"2022011921222168000_ref80","doi-asserted-by":"crossref","first-page":"141","DOI":"10.1007\/978-3-030-16443-0_8","article-title":"An overview of National Toxicology Program\u2019s Toxicogenomic applications: DrugMatrix and ToxFX","volume":"30","author":"Svoboda","year":"2019","journal-title":"Adv Comput Toxicol"},{"issue":"D1","key":"2022011921222168000_ref81","doi-asserted-by":"crossref","first-page":"D1075","DOI":"10.1093\/nar\/gkv1075","article-title":"The SIDER database of drugs and side effects","volume":"44","author":"Kuhn","year":"2016","journal-title":"Nucleic Acids Res"},{"issue":"3","key":"2022011921222168000_ref82","doi-asserted-by":"crossref","first-page":"e33677","DOI":"10.1371\/journal.pone.0033677","article-title":"The database for aggregate analysis of ClinicalTrials. Gov (AACT) and subsequent regrouping by clinical specialty","volume":"7","author":"Tasneem","year":"2012","journal-title":"PLoS One"},{"key":"2022011921222168000_ref83","first-page":"163","volume-title":"Nucleic acids research","author":"","year":"2002"},{"issue":"D1","key":"2022011921222168000_ref84","doi-asserted-by":"crossref","first-page":"D529","DOI":"10.1093\/nar\/gky1079","article-title":"The BioGRID interaction database: 2019 update","volume":"47","author":"Oughtred","year":"2019","journal-title":"Nucleic Acids Res"},{"issue":"2","key":"2022011921222168000_ref85","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1016\/j.jgg.2020.02.001","article-title":"Potential inhibitors against 2019-nCoV coronavirus M protease from clinically approved medicines","volume":"47","author":"Liu","year":"2020","journal-title":"J Genet Genomics"},{"issue":"7811","key":"2022011921222168000_ref86","doi-asserted-by":"crossref","first-page":"289","DOI":"10.1038\/s41586-020-2223-y","article-title":"Structure of Mpro from SARS-CoV-2 and discovery of its inhibitors","volume":"582","author":"Jin","year":"2020","journal-title":"Nature"},{"key":"2022011921222168000_ref87","doi-asserted-by":"crossref","first-page":"502","DOI":"10.12688\/f1000research.24218.1","article-title":"Coronavirus disease 2019 drug discovery through molecular docking","volume":"9","author":"Singh","year":"2020","journal-title":"F1000Res"},{"issue":"2","key":"2022011921222168000_ref88","doi-asserted-by":"crossref","first-page":"106012","DOI":"10.1016\/j.ijantimicag.2020.106012","article-title":"Computational screening of antagonists against the SARS-CoV-2 (COVID-19) coronavirus by molecular docking","volume":"56","author":"Yu","year":"2020","journal-title":"Int J Antimicrob Agents"},{"issue":"20","key":"2022011921222168000_ref89","doi-asserted-by":"crossref","first-page":"4604","DOI":"10.3390\/molecules25204604","article-title":"Protease inhibitory effect of natural polyphenolic compounds on SARS-CoV-2: an in silico study","volume":"25","author":"Singh","year":"2020","journal-title":"Molecules"},{"issue":"17","key":"2022011921222168000_ref90","doi-asserted-by":"crossref","first-page":"3830","DOI":"10.3390\/molecules25173830","article-title":"Drug repurposing for candidate SARS-CoV-2 main protease inhibitors by a novel in silico method","volume":"25","author":"Sencanski","year":"2020","journal-title":"Molecules"},{"issue":"17","key":"2022011921222168000_ref91","doi-asserted-by":"crossref","first-page":"3936","DOI":"10.3390\/molecules25173936","article-title":"Biochemical and computational approach of selected phytocompounds from Tinospora crispa in the management of COVID-19","volume":"25","author":"Rakib","year":"2020","journal-title":"Molecules"},{"issue":"10","key":"2022011921222168000_ref92","doi-asserted-by":"crossref","first-page":"3760","DOI":"10.1080\/07391102.2020.1772112","article-title":"Identification of phytochemical inhibitors against main protease of COVID-19 using molecular modeling approaches","volume":"39","author":"Kumar","year":"2021","journal-title":"J Biomol Struct Dyn"},{"key":"2022011921222168000_ref93","first-page":"3213","article-title":"A molecular modeling approach to identify effective antiviral phytochemicals against the main protease of SARS-CoV-2","volume":"39","author":"Islam","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"15","key":"2022011921222168000_ref94","doi-asserted-by":"crossref","first-page":"5722","DOI":"10.1080\/07391102.2020.1790037","article-title":"Natural-like products as potential SARS-CoV-2 M(pro) inhibitors: in-silico drug discovery","volume":"39","author":"Ibrahim","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"4","key":"2022011921222168000_ref95","doi-asserted-by":"crossref","first-page":"5143","DOI":"10.1021\/acsnano.0c02857","article-title":"Computational design of ACE2-based peptide inhibitors of SARS-CoV-2","volume":"14","author":"Han","year":"2020","journal-title":"ACS Nano"},{"issue":"12","key":"2022011921222168000_ref96","doi-asserted-by":"crossref","first-page":"5803","DOI":"10.1021\/acs.jcim.0c01030","article-title":"Interactive molecular dynamics in virtual reality is an effective tool for flexible substrate and inhibitor docking to the SARS-CoV-2 main protease","volume":"60","author":"Deeks","year":"2020","journal-title":"J Chem Inf Model"},{"key":"2022011921222168000_ref97","first-page":"3347","article-title":"An investigation into the identification of potential inhibitors of SARS-CoV-2 main protease using molecular docking study","volume":"39","author":"Das","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"5","key":"2022011921222168000_ref98","doi-asserted-by":"crossref","first-page":"474","DOI":"10.1039\/D0MO00057D","article-title":"Repurposing drugs against the main protease of SARS-CoV-2: mechanism-based insights supported by available laboratory and clinical data","volume":"16","author":"Chakraborti","year":"2020","journal-title":"Mol Omics"},{"issue":"15","key":"2022011921222168000_ref99","doi-asserted-by":"crossref","first-page":"5804","DOI":"10.1080\/07391102.2020.1790038","article-title":"Potential of NO donor furoxan as SARS-CoV-2 main protease (M(pro)) inhibitors: in silico analysis","volume":"39","author":"al-Sehemi","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"2","key":"2022011921222168000_ref100","doi-asserted-by":"crossref","first-page":"1053","DOI":"10.1093\/bib\/bbaa422","article-title":"Ligand-based approach for predicting drug targets and for virtual screening against COVID-19","volume":"22","author":"Yang","year":"2021","journal-title":"Brief Bioinform"},{"issue":"8","key":"2022011921222168000_ref101","doi-asserted-by":"crossref","first-page":"2971","DOI":"10.1080\/07391102.2020.1758790","article-title":"Moroccan medicinal plants as inhibitors against SARS-CoV-2 main protease: computational investigations","volume":"39","author":"Aanouz","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"13","key":"2022011921222168000_ref102","doi-asserted-by":"crossref","first-page":"4936","DOI":"10.1080\/07391102.2020.1782768","article-title":"Pharmacoinformatics and molecular dynamics simulation studies reveal potential covalent and FDA-approved inhibitors of SARS-CoV-2 main protease 3CL(pro)","volume":"39","author":"Alamri","year":"2021","journal-title":"J Biomol Struct Dyn"},{"key":"2022011921222168000_ref103","doi-asserted-by":"crossref","first-page":"590263","DOI":"10.3389\/fchem.2020.590263","article-title":"Computational prediction of potential inhibitors of the main protease of SARS-CoV-2","volume":"8","author":"Abel","year":"2020","journal-title":"Front Chem"},{"issue":"D1","key":"2022011921222168000_ref104","doi-asserted-by":"crossref","first-page":"D935","DOI":"10.1093\/nar\/gku886","article-title":"Super natural II\u2014a database of natural products","volume":"43","author":"Banerjee","year":"2015","journal-title":"Nucleic Acids Res"},{"issue":"2","key":"2022011921222168000_ref105","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1021\/ci0003101","article-title":"Traditional Chinese medicine database and application on the web","volume":"41","author":"He","year":"2001","journal-title":"J Chem Inf Comput Sci"},{"key":"2022011921222168000_ref106","volume-title":"Proceedings of the PSK Conference","author":"Kim","year":"2002"},{"issue":"1","key":"2022011921222168000_ref107","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1016\/j.arcmed.2020.09.013","article-title":"Targeting SARS-CoV-2 main protease: a computational drug repurposing study","volume":"52","author":"Baby","year":"2021","journal-title":"Arch Med Res"},{"issue":"12","key":"2022011921222168000_ref108","doi-asserted-by":"crossref","first-page":"4449","DOI":"10.1080\/07391102.2020.1791957","article-title":"Computational investigation of potential inhibitors of novel coronavirus 2019 through structure-based virtual screening, molecular dynamics and density functional theory studies","volume":"39","author":"Mishra","year":"2021","journal-title":"J Biomol Struct Dyn"},{"key":"2022011921222168000_ref109","doi-asserted-by":"crossref","first-page":"117963","DOI":"10.1016\/j.lfs.2020.117963","article-title":"Virtual screening, ADME\/Tox predictions and the drug repurposing concept for future use of old drugs against the COVID-19","volume":"256","author":"Hage-Melim","year":"2020","journal-title":"Life Sci"},{"issue":"10","key":"2022011921222168000_ref110","doi-asserted-by":"crossref","first-page":"3626","DOI":"10.3390\/ijms21103626","article-title":"Potential inhibitors for novel coronavirus protease identified by virtual screening of 606 million compounds","volume":"21","author":"Fischer","year":"2020","journal-title":"Int J Mol Sci"},{"issue":"16","key":"2022011921222168000_ref111","doi-asserted-by":"crossref","first-page":"6231","DOI":"10.1080\/07391102.2020.1794974","article-title":"Virtual screening, molecular dynamics and structure\u2013activity relationship studies to identify potent approved drugs for Covid-19 treatment","volume":"39","author":"Rahman","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"4","key":"2022011921222168000_ref112","doi-asserted-by":"crossref","first-page":"225","DOI":"10.3390\/md18040225","article-title":"Putative inhibitors of SARS-CoV-2 main protease from a library of marine natural products: a virtual screening and molecular Modeling study","volume":"18","author":"Gentile","year":"2020","journal-title":"Mar Drugs"},{"issue":"13","key":"2022011921222168000_ref113","doi-asserted-by":"crossref","first-page":"4647","DOI":"10.1080\/07391102.2020.1779819","article-title":"Drug repurposing against SARS-CoV-2 using E-pharmacophore based virtual screening, molecular docking and molecular dynamics with main protease as the target","volume":"39","author":"Arun","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"3","key":"2022011921222168000_ref114","first-page":"77","article-title":"Exploring the SARS-CoV-2 proteome in the search of potential inhibitors via structure-based pharmacophore modeling\/docking approach","volume":"8","author":"Culletta","year":"2020","journal-title":"Comput Secur"},{"issue":"11","key":"2022011921222168000_ref115","doi-asserted-by":"crossref","first-page":"2529","DOI":"10.3390\/molecules25112529","article-title":"In silico evaluation of the effectivity of approved protease inhibitors against the main protease of the novel SARS-CoV-2 virus","volume":"25","author":"Eleftheriou","year":"2020","journal-title":"Molecules"},{"key":"2022011921222168000_ref116","doi-asserted-by":"crossref","first-page":"104483","DOI":"10.1016\/j.compbiomed.2021.104483","article-title":"QSAR modeling and Pharmacoinformatics of SARS coronavirus 3C-like protease inhibitors","volume":"134","author":"Ishola","year":"2021","journal-title":"Comput Biol Med"},{"issue":"7","key":"2022011921222168000_ref117","doi-asserted-by":"crossref","first-page":"511","DOI":"10.1080\/1062936X.2020.1776388","article-title":"Development of a simple, interpretable and easily transferable QSAR model for quick screening antiviral databases in search of novel 3C-like protease (3CLpro) enzyme inhibitors against SARS-CoV diseases","volume":"31","author":"Kumar","year":"2020","journal-title":"SAR QSAR Environ Res"},{"issue":"3","key":"2022011921222168000_ref118","doi-asserted-by":"crossref","first-page":"1745","DOI":"10.1007\/s11030-020-10150-x","article-title":"Computational guided identification of a citrus flavonoid as potential inhibitor of SARS-CoV-2 main protease","volume":"25","author":"Gogoi","year":"2021","journal-title":"Mol Divers"},{"issue":"12","key":"2022011921222168000_ref119","doi-asserted-by":"crossref","first-page":"5771","DOI":"10.1021\/acs.jcim.0c00491","article-title":"Computational determination of potential inhibitors of SARS-CoV-2 main protease","volume":"60","author":"Ngo","year":"2020","journal-title":"J Chem Inf Model"},{"issue":"15","key":"2022011921222168000_ref120","doi-asserted-by":"crossref","first-page":"5779","DOI":"10.1080\/07391102.2020.1792989","article-title":"Computational discovery of small drug-like compounds as potential inhibitors of SARS-CoV-2 main protease","volume":"39","author":"Andrianov","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"6","key":"2022011921222168000_ref121","doi-asserted-by":"crossref","first-page":"747","DOI":"10.1038\/s41587-021-00839-1","article-title":"Biological activity-based modeling identifies antiviral leads against SARS-CoV-2","volume":"39","author":"Huang","year":"2021","journal-title":"Nat Biotechnol"},{"issue":"24","key":"2022011921222168000_ref122","doi-asserted-by":"crossref","first-page":"2146","DOI":"10.2174\/1568026620666200704135327","article-title":"Shape-based machine learning models for the potential novel COVID-19 protease inhibitors assisted by molecular dynamics simulation","volume":"20","author":"Nayarisseri","year":"2020","journal-title":"Curr Top Med Chem"},{"issue":"11","key":"2022011921222168000_ref123","doi-asserted-by":"crossref","first-page":"3793","DOI":"10.3390\/ijms21113793","article-title":"Prediction of novel inhibitors of the main protease (M-pro) of SARS-CoV-2 through consensus docking and drug reposition","volume":"21","author":"Gimeno","year":"2020","journal-title":"Int J Mol Sci"},{"key":"2022011921222168000_ref124","volume-title":"OpenEye Scientific Software","author":"OEChem","year":"2012"},{"issue":"10","key":"2022011921222168000_ref125","doi-asserted-by":"crossref","first-page":"e2000090","DOI":"10.1002\/minf.202000090","article-title":"A computational approach to identify potential novel inhibitors against the coronavirus SARS-CoV-2","volume":"39","author":"Battisti","year":"2020","journal-title":"Mol Inform"},{"key":"2022011921222168000_ref126","article-title":"Potential COVID-2019 3C-like protease inhibitors designed using generative deep learning approaches","volume":"11","author":"Ivanenkov","year":"2020","journal-title":"ChemRxiv"},{"key":"2022011921222168000_ref127","doi-asserted-by":"crossref","first-page":"784","DOI":"10.1016\/j.csbj.2020.03.025","article-title":"Predicting commercially available antiviral drugs that may act on the novel coronavirus (SARS-CoV-2) through a drug-target interaction deep learning model","volume":"18","author":"Beck","year":"2020","journal-title":"Comput Struct Biotechnol J"},{"issue":"6","key":"2022011921222168000_ref128","doi-asserted-by":"crossref","first-page":"575","DOI":"10.4155\/fmc-2020-0262","article-title":"De novodesign of new chemical entities for SARS-CoV-2 using artificial intelligence","volume":"13","author":"Bung","year":"2021","journal-title":"Future Med Chem"},{"issue":"3","key":"2022011921222168000_ref129","doi-asserted-by":"crossref","first-page":"368","DOI":"10.1007\/s12539-020-00376-6","article-title":"Deep learning based drug screening for novel coronavirus 2019-nCov","volume":"12","author":"Zhang","year":"2020","journal-title":"Interdiscip Sci"},{"key":"2022011921222168000_ref130","doi-asserted-by":"crossref","first-page":"587269","DOI":"10.3389\/fcimb.2020.587269","article-title":"SARS-CoV-2: structure, biology, and structure-based therapeutics development","volume":"10","author":"Wang","year":"2020","journal-title":"Front Cell Infect Microbiol"},{"issue":"4","key":"2022011921222168000_ref131","doi-asserted-by":"crossref","first-page":"715","DOI":"10.1007\/s10096-020-04048-7","article-title":"Drug screening and development from the affinity of S protein of new coronavirus with ACE2","volume":"40","author":"Jiang","year":"2021","journal-title":"Eur J Clin Microbiol Infect Dis"},{"key":"2022011921222168000_ref132","doi-asserted-by":"crossref","first-page":"130076","DOI":"10.1016\/j.molstruc.2021.130076","article-title":"Computational search for drug repurposing to identify potential inhibitors against SARS-COV-2 using molecular docking, QTAIM and IQA methods in viral spike protein - human ACE2 interface","volume":"1232","author":"Faria","year":"2021","journal-title":"J Mol Struct"},{"issue":"1","key":"2022011921222168000_ref133","doi-asserted-by":"crossref","first-page":"35","DOI":"10.3906\/kim-2008-35","article-title":"Comparison of clinically approved molecules on SARS-CoV-2 drug target proteins: a molecular docking study","volume":"45","author":"Cubuk","year":"2021","journal-title":"Turk J Chem"},{"issue":"1","key":"2022011921222168000_ref134","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s12038-020-00102-w","article-title":"Identification of a repurposed drug as an inhibitor of spike protein of human coronavirus SARS-CoV-2 by computational methods","volume":"45","author":"Unni","year":"2020","journal-title":"J Biosci"},{"key":"2022011921222168000_ref135","doi-asserted-by":"crossref","first-page":"1664","DOI":"10.3389\/fimmu.2020.01664","article-title":"Identification of SARS-CoV-2 cell entry inhibitors by drug repurposing using in silico structure-based virtual screening approach","volume":"11","author":"Choudhary","year":"2020","journal-title":"Front Immunol"},{"issue":"9","key":"2022011921222168000_ref136","doi-asserted-by":"crossref","first-page":"1542","DOI":"10.1002\/jmv.25768","article-title":"A guideline for homology modeling of the proteins from newly discovered betacoronavirus, 2019 novel coronavirus (2019-nCoV)","volume":"92","author":"Dong","year":"2020","journal-title":"J Med Virol"},{"issue":"11","key":"2022011921222168000_ref137","doi-asserted-by":"crossref","first-page":"4111","DOI":"10.1080\/07391102.2020.1774419","article-title":"A computational prediction of SARS-CoV-2 structural protein inhibitors fromAzadirachta indica(neem)","volume":"39","author":"Borkotoky","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"1","key":"2022011921222168000_ref138","doi-asserted-by":"crossref","first-page":"275","DOI":"10.1186\/s12967-020-02439-0","article-title":"Analysis of SARS-CoV-2 RNA-dependent RNA polymerase as a potential therapeutic drug target using a computational approach","volume":"18","author":"Aftab","year":"2020","journal-title":"J Transl Med"},{"issue":"6","key":"2022011921222168000_ref139","doi-asserted-by":"crossref","first-page":"864","DOI":"10.1099\/jmm.0.001203","article-title":"Potential RNA-dependent RNA polymerase inhibitors as prospective therapeutics against SARS-CoV-2","volume":"69","author":"Pokhrel","year":"2020","journal-title":"J Med Microbiol"},{"issue":"5","key":"2022011921222168000_ref140","doi-asserted-by":"crossref","first-page":"766","DOI":"10.1016\/j.apsb.2020.02.008","article-title":"Analysis of therapeutic targets for SARS-CoV-2 and discovery of potential drugs by computational methods","volume":"10","author":"Wu","year":"2020","journal-title":"Acta Pharmaceutica Sinica B"},{"issue":"3","key":"2022011921222168000_ref141","doi-asserted-by":"crossref","first-page":"508","DOI":"10.5114\/aoms.2020.94567","article-title":"State-of-the-art tools unveil potent drug targets amongst clinically approved drugs to inhibit helicase in SARS-CoV-2","volume":"16","author":"Borgio","year":"2020","journal-title":"Arch Med Sci"},{"issue":"4","key":"2022011921222168000_ref142","doi-asserted-by":"crossref","first-page":"320","DOI":"10.1016\/j.jpha.2020.04.008","article-title":"Structural elucidation of SARS-CoV-2 vital proteins: computational methods reveal potential drug candidates against main protease, Nsp12 polymerase and Nsp13 helicase","volume":"10","author":"Mirza","year":"2020","journal-title":"J Pharm Anal"},{"key":"2022011921222168000_ref143","doi-asserted-by":"crossref","first-page":"103848","DOI":"10.1016\/j.compbiomed.2020.103848","article-title":"Identification of potential inhibitors of three key enzymes of SARS-CoV2 using computational approach","volume":"122","author":"Iftikhar","year":"2020","journal-title":"Comput Biol Med"},{"issue":"4","key":"2022011921222168000_ref144","doi-asserted-by":"crossref","first-page":"e00151","DOI":"10.1128\/mBio.00151-11","article-title":"Host- and strain-specific regulation of influenza virus polymerase activity by interacting cellular proteins","volume":"2","author":"Bortz","year":"2011","journal-title":"MBio"},{"issue":"15","key":"2022011921222168000_ref145","doi-asserted-by":"crossref","first-page":"8259","DOI":"10.1128\/JVI.00495-12","article-title":"Herpes simplex virus 1 infection activates poly (ADP-ribose) polymerase and triggers the degradation of poly (ADP-ribose) glycohydrolase","volume":"86","author":"Grady","year":"2012","journal-title":"J Virol"},{"issue":"1\u20132","key":"2022011921222168000_ref146","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1016\/j.vetmic.2014.11.023","article-title":"Resolution of the cellular proteome of the nucleocapsid protein from a highly pathogenic isolate of porcine reproductive and respiratory syndrome virus identifies PARP-1 as a cellular target whose interaction is critical for virus biology","volume":"176","author":"Liu","year":"2015","journal-title":"Vet Microbiol"},{"key":"2022011921222168000_ref147","article-title":"A data-driven drug repositioning framework discovered a potential therapeutic agent targeting COVID-19","author":"Ge","year":"2020","journal-title":"BioRxiv"},{"issue":"6","key":"2022011921222168000_ref148","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1007\/s00894-021-04750-z","article-title":"Analysis of natural compounds against the activity of SARS-CoV-2 NSP15 protein towards an effective treatment against COVID-19: a theoretical and computational biology approach","volume":"27","author":"Motwalli","year":"2021","journal-title":"J Mol Model"},{"issue":"9","key":"2022011921222168000_ref149","doi-asserted-by":"crossref","first-page":"231","DOI":"10.1007\/s00894-020-04472-8","article-title":"Computational analysis of complement inhibitor compstatin using molecular dynamics","volume":"26","author":"Devaurs","year":"2020","journal-title":"J Mol Model"},{"issue":"13","key":"2022011921222168000_ref150","doi-asserted-by":"crossref","first-page":"4582","DOI":"10.1080\/07391102.2020.1778535","article-title":"Structure-based virtual screening and molecular dynamics simulation of SARS-CoV-2 guanine-N7 methyltransferase (nsp14) for identifying antiviral inhibitors against COVID-19","volume":"39","author":"Selvaraj","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"12","key":"2022011921222168000_ref151","doi-asserted-by":"crossref","first-page":"4201","DOI":"10.1080\/07391102.2020.1775127","article-title":"Identification of potential inhibitors of SARS-COV-2 endoribonuclease (EndoU) from FDA approved drugs: a drug repurposing approach to find therapeutics for COVID-19","volume":"39","author":"Chandra","year":"2021","journal-title":"J Biomol Struct Dyn"},{"issue":"3","key":"2022011921222168000_ref152","doi-asserted-by":"crossref","first-page":"1079","DOI":"10.1021\/acsptsci.0c00215","article-title":"A blueprint for high affinity SARS-CoV-2 Mpro inhibitors from activity-based compound library screening guided by analysis of protein dynamics","volume":"4","author":"Gossen","year":"2021","journal-title":"ACS Pharmacol Translat Sci"},{"key":"2022011921222168000_ref153","doi-asserted-by":"crossref","first-page":"1687","DOI":"10.1016\/j.ijbiomac.2020.09.138","article-title":"Evaluation of the potency of FDA-approved drugs on wild type and mutant SARS-CoV-2 helicase (Nsp13)","volume":"163","author":"Ugurel","year":"2020","journal-title":"Int J Biol Macromol"}],"container-title":["Briefings in Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/academic.oup.com\/bib\/article-pdf\/23\/1\/bbab416\/42231127\/bbab416.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/academic.oup.com\/bib\/article-pdf\/23\/1\/bbab416\/42231127\/bbab416.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,11,8]],"date-time":"2023-11-08T22:01:09Z","timestamp":1699480869000},"score":1,"resource":{"primary":{"URL":"https:\/\/academic.oup.com\/bib\/article\/doi\/10.1093\/bib\/bbab416\/6384382"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,10,8]]},"references-count":153,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2022,1,17]]}},"URL":"https:\/\/doi.org\/10.1093\/bib\/bbab416","relation":{},"ISSN":["1467-5463","1477-4054"],"issn-type":[{"value":"1467-5463","type":"print"},{"value":"1477-4054","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2022,1]]},"published":{"date-parts":[[2021,10,8]]},"article-number":"bbab416"}}