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Pre-Steady-State Kinetics of the SARS-CoV-2 Main Protease as a Powerful Tool for Antiviral Drug Discovery.
Zakharova MY, Kuznetsova AA, Uvarova VI, Fomina AD, Kozlovskaya LI, Kaliberda EN, Kurbatskaia IN, Smirnov IV, Bulygin AA, Knorre VD, Fedorova OS, Varnek A, Osolodkin DI, Ishmukhametov AA, Egorov AM, Gabibov AG, Kuznetsov NA. Zakharova MY, et al. Among authors: varnek a. Front Pharmacol. 2021 Dec 6;12:773198. doi: 10.3389/fphar.2021.773198. eCollection 2021. Front Pharmacol. 2021. PMID: 34938188 Free PMC article.
Getting to Know the Neighbours with GTM: The Case of Antiviral Compounds.
Orlov AA, Khvatov EV, Koruchekov AA, Nikitina AA, Zolotareva AD, Eletskaya AA, Kozlovskaya LI, Palyulin VA, Horvath D, Osolodkin DI, Varnek A. Orlov AA, et al. Among authors: varnek a. Mol Inform. 2019 May;38(5):e1800166. doi: 10.1002/minf.201800166. Epub 2019 Feb 19. Mol Inform. 2019. PMID: 30779427
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: varnek a. Mol Inform. 2024 Jan;43(1):e202300262. doi: 10.1002/minf.202300262. Epub 2023 Nov 14. Mol Inform. 2024. PMID: 37833243 Free article.
Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents.
Klimenko K, Lyakhov S, Shibinskaya M, Karpenko A, Marcou G, Horvath D, Zenkova M, Goncharova E, Amirkhanov R, Krysko A, Andronati S, Levandovskiy I, Polishchuk P, Kuz'min V, Varnek A. Klimenko K, et al. Among authors: varnek a. Bioorg Med Chem Lett. 2017 Aug 15;27(16):3915-3919. doi: 10.1016/j.bmcl.2017.06.035. Epub 2017 Jun 13. Bioorg Med Chem Lett. 2017. PMID: 28666733 Free article.
Local neighborhood behavior in a combinatorial library context.
Horvath D, Koch C, Schneider G, Marcou G, Varnek A. Horvath D, et al. Among authors: varnek a. J Comput Aided Mol Des. 2011 Mar;25(3):237-52. doi: 10.1007/s10822-011-9416-2. Epub 2011 Feb 12. J Comput Aided Mol Des. 2011. PMID: 21318427
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information.
Sushko I, Novotarskyi S, Körner R, Pandey AK, Rupp M, Teetz W, Brandmaier S, Abdelaziz A, Prokopenko VV, Tanchuk VY, Todeschini R, Varnek A, Marcou G, Ertl P, Potemkin V, Grishina M, Gasteiger J, Schwab C, Baskin II, Palyulin VA, Radchenko EV, Welsh WJ, Kholodovych V, Chekmarev D, Cherkasov A, Aires-de-Sousa J, Zhang QY, Bender A, Nigsch F, Patiny L, Williams A, Tkachenko V, Tetko IV. Sushko I, et al. Among authors: varnek a. J Comput Aided Mol Des. 2011 Jun;25(6):533-54. doi: 10.1007/s10822-011-9440-2. Epub 2011 Jun 10. J Comput Aided Mol Des. 2011. PMID: 21660515 Free PMC article.
Using self-organizing maps to accelerate similarity search.
Bonachera F, Marcou G, Kireeva N, Varnek A, Horvath D. Bonachera F, et al. Among authors: varnek a. Bioorg Med Chem. 2012 Sep 15;20(18):5396-409. doi: 10.1016/j.bmc.2012.04.024. Epub 2012 Apr 21. Bioorg Med Chem. 2012. PMID: 22595424
169 results