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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
Carboxamides vs. methanimines: Crystal structures, binding interactions, photophysical studies, and biological evaluation of (indazole-5-yl)methanimines as monoamine oxidase B and acetylcholinesterase inhibitors.
Tzvetkov NT, Stammler HG, Georgieva MG, Russo D, Faraone I, Balacheva AA, Hristova S, Atanasov AG, Milella L, Antonov L, Gastreich M. Tzvetkov NT, et al. Among authors: gastreich m. Eur J Med Chem. 2019 Oct 1;179:404-422. doi: 10.1016/j.ejmech.2019.06.041. Epub 2019 Jun 19. Eur J Med Chem. 2019. PMID: 31265934
Neurotensin(8-13) analogs as dual NTS1 and NTS2 receptor ligands with enhanced effects on a mouse model of Parkinson's disease.
Kühl T, Georgieva MG, Hübner H, Lazarova M, Vogel M, Haas B, Peeva MI, Balacheva AA, Bogdanov IP, Milella L, Ponticelli M, Garev T, Faraone I, Detcheva R, Minchev B, Petkova-Kirova P, Tancheva L, Kalfin R, Atanasov AG, Antonov L, Pajpanova TI, Kirilov K, Gastreich M, Gmeiner P, Imhof D, Tzvetkov NT. Kühl T, et al. Among authors: gastreich m. Eur J Med Chem. 2023 Jun 5;254:115386. doi: 10.1016/j.ejmech.2023.115386. Epub 2023 Apr 17. Eur J Med Chem. 2023. PMID: 37094450
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
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.
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
17 results