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Biophysics-Guided Lead Discovery of HBV Capsid Assembly Modifiers.
ACS Infect Dis. 2024 Apr 12;10(4):1162-1173. doi: 10.1021/acsinfecdis.3c00479. Epub 2024 Apr 2.
ACS Infect Dis. 2024.
PMID: 38564659
Free PMC article.
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…
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Schimunek J, et al. Among authors: korablyov 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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RECOVER identifies synergistic drug combinations in vitro through sequential model optimization.
Bertin P, Rector-Brooks J, Sharma D, Gaudelet T, Anighoro A, Gross T, Martínez-Peña F, Tang EL, Suraj MS, Regep C, Hayter JBR, Korablyov M, Valiante N, van der Sloot A, Tyers M, Roberts CES, Bronstein MM, Lairson LL, Taylor-King JP, Bengio Y.
Bertin P, et al. Among authors: korablyov m.
Cell Rep Methods. 2023 Oct 23;3(10):100599. doi: 10.1016/j.crmeth.2023.100599. Epub 2023 Oct 4.
Cell Rep Methods. 2023.
PMID: 37797618
Free PMC article.
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RetroGNN: Fast Estimation of Synthesizability for Virtual Screening and De Novo Design by Learning from Slow Retrosynthesis Software.
Liu CH, Korablyov M, Jastrzębski S, Włodarczyk-Pruszyński P, Bengio Y, Segler M.
Liu CH, et al. Among authors: korablyov m.
J Chem Inf Model. 2022 May 23;62(10):2293-2300. doi: 10.1021/acs.jcim.1c01476. Epub 2022 Apr 22.
J Chem Inf Model. 2022.
PMID: 35452226
Review.
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The Mechanism of Action of Hepatitis B Virus Capsid Assembly Modulators Can Be Predicted from Binding to Early Assembly Intermediates.
Pavlova A, Bassit L, Cox BD, Korablyov M, Chipot C, Patel D, Lynch DL, Amblard F, Schinazi RF, Gumbart JC.
Pavlova A, et al. Among authors: korablyov m.
J Med Chem. 2022 Mar 24;65(6):4854-4864. doi: 10.1021/acs.jmedchem.1c02040. Epub 2022 Mar 15.
J Med Chem. 2022.
PMID: 35290049
Free PMC article.
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