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A community effort in SARS-CoV-2 drug discovery.
Schimunek J, Seidl P, Elez K, Hempel T, Le T, Noé F, Olsson S, Raich L, Winter R, Gokcan H, Gusev F, Gutkin EM, Isayev O, Kurnikova MG, Narangoda CH, Zubatyuk R, Bosko IP, Furs KV, Karpenko AD, Kornoushenko YV, Shuldau M, Yushkevich A, Benabderrahmane MB, Bousquet-Melou P, Bureau R, Charton B, Cirou BC, Gil G, Allen WJ, Sirimulla S, Watowich S, Antonopoulos N, Epitropakis N, Krasoulis A, Itsikalis V, Theodorakis S, Kozlovskii I, Maliutin A, Medvedev A, Popov P, Zaretckii M, Eghbal-Zadeh H, Halmich C, Hochreiter S, Mayr A, Ruch P, Widrich M, Berenger F, Kumar A, Yamanishi Y, Zhang KYJ, Bengio E, Bengio Y, Jain MJ, Korablyov M, Liu CH, Marcou G, Glaab E, Barnsley K, Iyengar SM, Ondrechen MJ, Haupt VJ, Kaiser F, Schroeder M, Pugliese L, Albani S, Athanasiou C, Beccari A, Carloni P, D'Arrigo G, Gianquinto E, Goßen J, Hanke A, Joseph BP, Kokh DB, Kovachka S, Manelfi C, Mukherjee G, Muñiz-Chicharro A, Musiani F, Nunes-Alves A, Paiardi G, Rossetti G, Sadiq SK, Spyrakis F, Talarico C, Tsengenes A, Wade RC, Copeland C, Gaiser J, Olson DR, Roy A, Venkatraman V, Wheeler TJ, Arthanari H, Blaschitz K, Cespugli M, Durmaz V, Fackeldey K, Fischer PD, Gorgulla C, Gruber C, Gruber K, Hetmann M, Kin… See abstract for full author list ➔ Schimunek J, et al. Among authors: steinkellner g. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free article.
Asymmetric enzymatic hydration of hydroxystyrene derivatives.
Wuensch C, Gross J, Steinkellner G, Gruber K, Glueck SM, Faber K. Wuensch C, et al. Among authors: steinkellner g. Angew Chem Int Ed Engl. 2013 Feb 18;52(8):2293-7. doi: 10.1002/anie.201207916. Epub 2013 Jan 17. Angew Chem Int Ed Engl. 2013. PMID: 23335002 No abstract available.
Structural bioinformatics analysis of SARS-CoV-2 variants reveals higher hACE2 receptor binding affinity for Omicron B.1.1.529 spike RBD compared to wild type reference.
Durmaz V, Köchl K, Krassnigg A, Parigger L, Hetmann M, Singh A, Nutz D, Korsunsky A, Kahler U, König C, Chang L, Krebs M, Bassetto R, Pavkov-Keller T, Resch V, Gruber K, Steinkellner G, Gruber CC. Durmaz V, et al. Among authors: steinkellner g. Sci Rep. 2022 Aug 25;12(1):14534. doi: 10.1038/s41598-022-18507-y. Sci Rep. 2022. PMID: 36008461 Free PMC article.
Recent changes in the mutational dynamics of the SARS-CoV-2 main protease substantiate the danger of emerging resistance to antiviral drugs.
Parigger L, Krassnigg A, Schopper T, Singh A, Tappler K, Köchl K, Hetmann M, Gruber K, Steinkellner G, Gruber CC. Parigger L, et al. Among authors: steinkellner g. Front Med (Lausanne). 2022 Dec 14;9:1061142. doi: 10.3389/fmed.2022.1061142. eCollection 2022. Front Med (Lausanne). 2022. PMID: 36590977 Free PMC article.
Optimizing variant-specific therapeutic SARS-CoV-2 decoys using deep-learning-guided molecular dynamics simulations.
Köchl K, Schopper T, Durmaz V, Parigger L, Singh A, Krassnigg A, Cespugli M, Wu W, Yang X, Zhang Y, Wang WW, Selluski C, Zhao T, Zhang X, Bai C, Lin L, Hu Y, Xie Z, Zhang Z, Yan J, Zatloukal K, Gruber K, Steinkellner G, Gruber CC. Köchl K, et al. Among authors: steinkellner g. Sci Rep. 2023 Jan 14;13(1):774. doi: 10.1038/s41598-023-27636-x. Sci Rep. 2023. PMID: 36641503 Free PMC article.
33 results