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Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
J Med Chem. 2022 Dec 8;65(23):15663-15678. doi: 10.1021/acs.jmedchem.2c00813. Epub 2022 Sep 7.
J Med Chem. 2022.
PMID: 36069712
Pros and cons of virtual screening based on public "Big Data": In silico mining for new bromodomain inhibitors.
Casciuc I, Horvath D, Gryniukova A, Tolmachova KA, Vasylchenko OV, Borysko P, Moroz YS, Bajorath J, Varnek A.
Casciuc I, et al. Among authors: gryniukova a.
Eur J Med Chem. 2019 Mar 1;165:258-272. doi: 10.1016/j.ejmech.2019.01.010. Epub 2019 Jan 9.
Eur J Med Chem. 2019.
PMID: 30685526
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Screening of benzenesulfonamide in combination with chemically diverse fragments against carbonic anhydrase by differential scanning fluorimetry.
Krasavin M, Kalinin S, Zozulya S, Gryniukova A, Borysko P, Angeli A, Supuran CT.
Krasavin M, et al. Among authors: gryniukova a.
J Enzyme Inhib Med Chem. 2020 Dec;35(1):306-310. doi: 10.1080/14756366.2019.1698562.
J Enzyme Inhib Med Chem. 2020.
PMID: 31797704
Free PMC article.
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A prospective compound screening contest identified broader inhibitors for Sirtuin 1.
Chiba S, Ohue M, Gryniukova A, Borysko P, Zozulya S, Yasuo N, Yoshino R, Ikeda K, Shin WH, Kihara D, Iwadate M, Umeyama H, Ichikawa T, Teramoto R, Hsin KY, Gupta V, Kitano H, Sakamoto M, Higuchi A, Miura N, Yura K, Mochizuki M, Ramakrishnan C, Thangakani AM, Velmurugan D, Gromiha MM, Nakane I, Uchida N, Hakariya H, Tan M, Nakamura HK, Suzuki SD, Ito T, Kawatani M, Kudoh K, Takashina S, Yamamoto KZ, Moriwaki Y, Oda K, Kobayashi D, Okuno T, Minami S, Chikenji G, Prathipati P, Nagao C, Mohsen A, Ito M, Mizuguchi K, Honma T, Ishida T, Hirokawa T, Akiyama Y, Sekijima M.
Chiba S, et al. Among authors: gryniukova a.
Sci Rep. 2019 Dec 20;9(1):19585. doi: 10.1038/s41598-019-55069-y.
Sci Rep. 2019.
PMID: 31863054
Free PMC article.
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Anticancer activity features of imidazole-based ionic liquids and lysosomotropic detergents: in silico and in vitro studies.
Gryniukova A, Borysko P, Myziuk I, Alieksieieva D, Hodyna D, Semenyuta I, Kovalishyn V, Metelytsia L, Rogalsky S, Tcherniuk S.
Gryniukova A, et al.
Mol Divers. 2024 Jan 22. doi: 10.1007/s11030-023-10779-4. Online ahead of print.
Mol Divers. 2024.
PMID: 38246950
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AI-Powered Virtual Screening of Large Compound Libraries Leads to the Discovery of Novel Inhibitors of Sirtuin-1.
Gryniukova A, Kaiser F, Myziuk I, Alieksieieva D, Leberecht C, Heym PP, Tarkhanova OO, Moroz YS, Borysko P, Haupt VJ.
Gryniukova A, et al.
J Med Chem. 2023 Aug 10;66(15):10241-10251. doi: 10.1021/acs.jmedchem.3c00128. Epub 2023 Jul 27.
J Med Chem. 2023.
PMID: 37499195
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(Chlorosulfonyl)benzenesulfonyl Fluorides-Versatile Building Blocks for Combinatorial Chemistry: Design, Synthesis and Evaluation of a Covalent Inhibitor Library.
Tolmachova KA, Moroz YS, Konovets A, Platonov MO, Vasylchenko OV, Borysko P, Zozulya S, Gryniukova A, Bogolubsky AV, Pipko S, Mykhailiuk PK, Brovarets VS, Grygorenko OO.
Tolmachova KA, et al. Among authors: gryniukova a.
ACS Comb Sci. 2018 Nov 12;20(11):672-680. doi: 10.1021/acscombsci.8b00130. Epub 2018 Nov 1.
ACS Comb Sci. 2018.
PMID: 30354064
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