{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Schimunek J"],"funding":["AXA Research Fund","NIGMS NIH HHS"],"pagination":["e202300262"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC11299051"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["43(1)"],"pubmed_abstract":["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'. The"],"journal":["Molecular informatics"],"pubmed_title":["A community effort in SARS-CoV-2 drug discovery."],"pmcid":["PMC11299051"],"funding_grant_id":["R35 GM130587"],"pubmed_authors":["Gianquinto E","Musiani F","Elez K","Gokcan H","Steinkellner G","Furs KV","Mukherjee G","Wheeler TJ","Casini A","Tsengenes A","White KM","Copeland C","Hempel T","Venkatraman V","Schimunek J","Hochreiter S","Druzhilovskiy DS","Theodorakis S","Lombino J","Walsh MA","Olson DR","Widrich M","Gusev F","Maliutin A","Barnsley K","De Rosa M","Charton B","Filimonov DA","Gruber K","Garcia-Sastre A","Voigt CA","Zettor A","Naffakh N","Bosko IP","Gil G","Wang ZF","Talarico C","Falsafi B","Lei D","Krischuns T","Medvedev A","Bengio Y","Kurnikova MG","Goßen J","Gorgulla C","Padmanabha Das KM","Perricone U","Bengio E","Schroeder M","De Simone G","Kaiser F","Beccari A","Manelfi C","Gutkin EM","Mayr A","Gaiser J","Gruber C","Durmaz V","Pandita S","Athanasiou C","Roy A","Singh A","Gulotta MR","Raich L","Gordon DB","Hanke A","Rodriguez ML","Zhang KYJ","Spyrakis F","Fischer PD","Pugliese L","Jacob Y","Sadiq SK","Cespugli M","Eghbal-Zadeh H","Iyengar SM","Watowich S","Paiardi G","Olsson S","Jain MJ","Benabderrahmane MB","Arthanari H","Klambauer G","Muniz-Chicharro A","Krasoulis A","Epitropakis N","Brooks CL","Allen WJ","Antonopoulos N","D'Arrigo G","Seidl P","Chen KY","Liu CH","Yust RJ","Pratt K","Isayev O","Shuldau M","Wagner G","Glaab E","Von Delft F","Le T","Varnek A","Bousquet-Melou P","Ondrechen MJ","Pogodin PV","Veselovsky AV","Embree A","Popov P","Sirimulla S","Ruch P","Noe F","Hermans TM","Cirou BC","Berenger F","Yushkevich A","Yamanishi Y","Carloni P","Halmich C","Blaschitz K","Bureau R","Kornoushenko YV","Haupt VJ","Rudik AV","Hetmann M","Zaretckii M","Itsikalis V","Kovachka S","Karpenko AD","Marcou G","Yup Lee S","Joseph BP","Kozlovskii I","Fackeldey K","Tesseyre G","Korablyov M","Poroikov V","Stolbov LA","Albani S","Winter R","Mekni N","Kokh DB","Rossetti G","Narangoda CH","Wade RC","Kinney JE","Ford B","Fearon D","Zubatyuk R","Kumar A","Nunes-Alves A","Lafaye P","Horvath D"],"additional_accession":[]},"is_claimable":false,"name":"A community effort in SARS-CoV-2 drug discovery.","description":"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'. The","dates":{"release":"2024-01-01T00:00:00Z","publication":"2024 Jan","modification":"2025-04-05T15:03:08.344Z","creation":"2025-02-19T04:40:33.561Z"},"accession":"S-EPMC11299051","cross_references":{"pubmed":["37833243"],"doi":["10.1002/minf.202300262"]}}