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SAR by Space: Enriching Hit Sets from the Chemical Space.
Klingler FM, Gastreich M, Grygorenko OO, Savych O, Borysko P, Griniukova A, Gubina KE, Lemmen C, Moroz YS. Klingler FM, et al. Among authors: gastreich m. Molecules. 2019 Aug 26;24(17):3096. doi: 10.3390/molecules24173096. Molecules. 2019. PMID: 31454992 Free PMC article.
Navigating large chemical spaces in early-phase drug discovery.
Korn M, Ehrt C, Ruggiu F, Gastreich M, Rarey M. Korn M, et al. Among authors: gastreich m. Curr Opin Struct Biol. 2023 Jun;80:102578. doi: 10.1016/j.sbi.2023.102578. Epub 2023 Apr 4. Curr Opin Struct Biol. 2023. PMID: 37019067 Free article. Review.
New Caspase-1 inhibitor by scaffold hopping into bio-inspired 3D-fragment space.
Brethon A, Chantalat L, Christin O, Clary L, Fournier JF, Gastreich M, Harris CS, Isabet T, Pascau J, Thoreau E, Roche D, Rodeschini V. Brethon A, et al. Among authors: gastreich m. Bioorg Med Chem Lett. 2017 Dec 15;27(24):5373-5377. doi: 10.1016/j.bmcl.2017.11.015. Epub 2017 Nov 9. Bioorg Med Chem Lett. 2017. PMID: 29157864
Shape-Based Descriptors for Efficient Structure-Based Fragment Growing.
Penner P, Martiny V, Gohier A, Gastreich M, Ducrot P, Brown D, Rarey M. Penner P, et al. Among authors: gastreich m. J Chem Inf Model. 2020 Dec 28;60(12):6269-6281. doi: 10.1021/acs.jcim.0c00920. Epub 2020 Nov 16. J Chem Inf Model. 2020. PMID: 33196169
FastGrow: on-the-fly growing and its application to DYRK1A.
Penner P, Martiny V, Bellmann L, Flachsenberg F, Gastreich M, Theret I, Meyer C, Rarey M. Penner P, et al. Among authors: gastreich m. J Comput Aided Mol Des. 2022 Sep;36(9):639-651. doi: 10.1007/s10822-022-00469-y. Epub 2022 Aug 22. J Comput Aided Mol Des. 2022. PMID: 35989379 Free PMC article.
Magnet for the Needle in Haystack: "Crystal Structure First" Fragment Hits Unlock Active Chemical Matter Using Targeted Exploration of Vast Chemical Spaces.
Müller J, Klein R, Tarkhanova O, Gryniukova A, Borysko P, Merkl S, Ruf M, Neumann A, Gastreich M, Moroz YS, Klebe G, Glinca S. Müller J, et al. Among authors: gastreich m. 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
17 results