biostudies-literatureSchimunek JAXA Research FundNIGMS NIH HHSe202300262https://www.ebi.ac.uk/biostudies/studies/S-EPMC11299051biostudies-literatureUnknown43(1)The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against COVID-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors. Participating teams used a wide variety of computational methods to screen a minimum of 1 billion virtual molecules against 6 protein targets. Overall, 31 teams participated, and they suggested a total of 639,024 molecules, which were subsequently ranked to find 'consensus compounds'. TheMolecular informaticsA community effort in SARS-CoV-2 drug discovery.PMC11299051R35 GM130587Gianquinto EMusiani FElez KGokcan HSteinkellner GFurs KVMukherjee GWheeler TJCasini ATsengenes AWhite KMCopeland CHempel TVenkatraman VSchimunek JHochreiter SDruzhilovskiy DSTheodorakis SLombino JWalsh MAOlson DRWidrich MGusev FMaliutin ABarnsley KDe Rosa MCharton BFilimonov DAGruber KGarcia-Sastre AVoigt CAZettor ANaffakh NBosko IPGil GWang ZFTalarico CFalsafi BLei DKrischuns TMedvedev ABengio YKurnikova MGGoßen JGorgulla CPadmanabha Das KMPerricone UBengio ESchroeder MDe Simone GKaiser FBeccari AManelfi CGutkin EMMayr AGaiser JGruber CDurmaz VPandita SAthanasiou CRoy ASingh AGulotta MRRaich LGordon DBHanke ARodriguez MLZhang KYJSpyrakis FFischer PDPugliese LJacob YSadiq SKCespugli MEghbal-Zadeh HIyengar SMWatowich SPaiardi GOlsson SJain MJBenabderrahmane MBArthanari HKlambauer GMuniz-Chicharro AKrasoulis AEpitropakis NBrooks CLAllen WJAntonopoulos ND'Arrigo GSeidl PChen KYLiu CHYust RJPratt KIsayev OShuldau MWagner GGlaab EVon Delft FLe TVarnek ABousquet-Melou POndrechen MJPogodin PVVeselovsky AVEmbree APopov PSirimulla SRuch PNoe FHermans TMCirou BCBerenger FYushkevich AYamanishi YCarloni PHalmich CBlaschitz KBureau RKornoushenko YVHaupt VJRudik AVHetmann MZaretckii MItsikalis VKovachka SKarpenko ADMarcou GYup Lee SJoseph BPKozlovskii IFackeldey KTesseyre GKorablyov MPoroikov VStolbov LAAlbani SWinter RMekni NKokh DBRossetti GNarangoda CHWade RCKinney JEFord BFearon DZubatyuk RKumar ANunes-Alves ALafaye PHorvath DfalseA community effort in SARS-CoV-2 drug discovery.The COVID-19 pandemic continues to pose a substantial threat to human lives and is likely to do so for years to come. Despite the availability of vaccines, searching for efficient small-molecule drugs that are widely available, including in low- and middle-income countries, is an ongoing challenge. In this work, we report the results of an open science community effort, the "Billion molecules against COVID-19 challenge", to identify small-molecule inhibitors against SARS-CoV-2 or relevant human receptors. Participating teams used a wide variety of computational methods to screen a minimum of 1 billion virtual molecules against 6 protein targets. Overall, 31 teams participated, and they suggested a total of 639,024 molecules, which were subsequently ranked to find 'consensus compounds'. The2024-01-01T00:00:00Z2024 Jan2025-04-05T15:03:08.344Z2025-02-19T04:40:33.561ZS-EPMC112990513783324310.1002/minf.202300262