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A multi-pronged approach targeting SARS-CoV-2 proteins using ultra-large virtual screening.
iScience. 2021 Feb 19;24(2):102021. doi: 10.1016/j.isci.2020.102021. Epub 2021 Jan 5.
iScience. 2021.
PMID: 33426509
Free PMC article.
A Multi-Pronged Approach Targeting SARS-CoV-2 Proteins Using Ultra-Large Virtual Screening.
Gorgulla C, Padmanabha Das KM, Leigh KE, Cespugli M, Fischer PD, Wang ZF, Tesseyre G, Pandita S, Shnapir A, Calderaio A, Gechev M, Rose A, Lewis N, Hutcheson C, Yaffe E, Luxenburg R, Herce HD, Durmaz V, Halazonetis TD, Fackeldey K, Patten JJ, Chuprina A, Dziuba I, Plekhova A, Moroz Y, Radchenko D, Tarkhanova O, Yavnyuk I, Gruber C, Yust R, Payne D, Näär AM, Namchuk MN, Davey RA, Wagner G, Kinney J, Arthanari H.
Gorgulla C, et al. Among authors: cespugli m.
ChemRxiv [Preprint]. 2020 Jul 24. doi: 10.26434/chemrxiv.12682316.
ChemRxiv. 2020.
PMID: 33200116
Free PMC article.
Updated.
Preprint.
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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…
See abstract for full author list ➔
Schimunek J, et al. Among authors: cespugli m.
Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14.
Mol Inform. 2024.
PMID: 37833243
Free article.
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Identification and validation of fusidic acid and flufenamic acid as inhibitors of SARS-CoV-2 replication using DrugSolver CavitomiX.
Hetmann M, Langner C, Durmaz V, Cespugli M, Köchl K, Krassnigg A, Blaschitz K, Groiss S, Loibner M, Ruau D, Zatloukal K, Gruber K, Steinkellner G, Gruber CC.
Hetmann M, et al. Among authors: cespugli m.
Sci Rep. 2023 Jul 21;13(1):11783. doi: 10.1038/s41598-023-39071-z.
Sci Rep. 2023.
PMID: 37479788
Free PMC article.
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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: cespugli m.
Sci Rep. 2023 Jan 14;13(1):774. doi: 10.1038/s41598-023-27636-x.
Sci Rep. 2023.
PMID: 36641503
Free PMC article.
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Rational Guidelines for the Two-Step Scalability of Enzymatic Polycondensation: Experimental and Computational Optimization of the Enzymatic Synthesis of Poly(glycerolazelate).
Todea A, Fortuna S, Ebert C, Asaro F, Tomada S, Cespugli M, Hollan F, Gardossi L.
Todea A, et al. Among authors: cespugli m.
ChemSusChem. 2022 May 6;15(9):e202102657. doi: 10.1002/cssc.202102657. Epub 2022 Apr 8.
ChemSusChem. 2022.
PMID: 35199480
Free PMC article.
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