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Advancing structural biology through breakthroughs in AI.
Aithani L, Alcaide E, Bartunov S, Cooper CDO, Doré AS, Lane TJ, Maclean F, Rucktooa P, Shaw RA, Skerratt SE. Aithani L, et al. Among authors: dore as. Curr Opin Struct Biol. 2023 Jun;80:102601. doi: 10.1016/j.sbi.2023.102601. Epub 2023 May 12. Curr Opin Struct Biol. 2023. PMID: 37182397 Review.
SARS-CoV-2 Mpro responds to oxidation by forming disulfide and NOS/SONOS bonds.
Reinke PYA, Schubert R, Oberthür D, Galchenkova M, Rahmani Mashhour A, Günther S, Chretien A, Round A, Seychell BC, Norton-Baker B, Kim C, Schmidt C, Koua FHM, Tolstikova A, Ewert W, Peña Murillo GE, Mills G, Kirkwood H, Brognaro H, Han H, Koliyadu J, Schulz J, Bielecki J, Lieske J, Maracke J, Knoska J, Lorenzen K, Brings L, Sikorski M, Kloos M, Vakili M, Vagovic P, Middendorf P, de Wijn R, Bean R, Letrun R, Han S, Falke S, Geng T, Sato T, Srinivasan V, Kim Y, Yefanov OM, Gelisio L, Beck T, Doré AS, Mancuso AP, Betzel C, Bajt S, Redecke L, Chapman HN, Meents A, Turk D, Hinrichs W, Lane TJ. Reinke PYA, et al. Among authors: dore as. Nat Commun. 2024 May 7;15(1):3827. doi: 10.1038/s41467-024-48109-3. Nat Commun. 2024. PMID: 38714735 Free PMC article.
Advances in long-wavelength native phasing at X-ray free-electron lasers.
Nass K, Cheng R, Vera L, Mozzanica A, Redford S, Ozerov D, Basu S, James D, Knopp G, Cirelli C, Martiel I, Casadei C, Weinert T, Nogly P, Skopintsev P, Usov I, Leonarski F, Geng T, Rappas M, Doré AS, Cooke R, Nasrollahi Shirazi S, Dworkowski F, Sharpe M, Olieric N, Bacellar C, Bohinc R, Steinmetz MO, Schertler G, Abela R, Patthey L, Schmitt B, Hennig M, Standfuss J, Wang M, Milne CJ. Nass K, et al. Among authors: dore as. IUCrJ. 2020 Sep 9;7(Pt 6):965-975. doi: 10.1107/S2052252520011379. eCollection 2020 Nov 1. IUCrJ. 2020. PMID: 33209311 Free PMC article.
Small molecule AZD4635 inhibitor of A2AR signaling rescues immune cell function including CD103+ dendritic cells enhancing anti-tumor immunity.
Borodovsky A, Barbon CM, Wang Y, Ye M, Prickett L, Chandra D, Shaw J, Deng N, Sachsenmeier K, Clarke JD, Linghu B, Brown GA, Brown J, Congreve M, Cheng RK, Dore AS, Hurrell E, Shao W, Woessner R, Reimer C, Drew L, Fawell S, Schuller AG, Mele DA. Borodovsky A, et al. Among authors: dore as. J Immunother Cancer. 2020 Jul;8(2):e000417. doi: 10.1136/jitc-2019-000417. J Immunother Cancer. 2020. PMID: 32727810 Free PMC article.
X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists.
Jespers W, Verdon G, Azuaje J, Majellaro M, Keränen H, García-Mera X, Congreve M, Deflorian F, de Graaf C, Zhukov A, Doré AS, Mason JS, Åqvist J, Cooke RM, Sotelo E, Gutiérrez-de-Terán H. Jespers W, et al. Among authors: dore as. Angew Chem Int Ed Engl. 2020 Sep 14;59(38):16536-16543. doi: 10.1002/anie.202003788. Epub 2020 Jul 22. Angew Chem Int Ed Engl. 2020. PMID: 32542862 Free PMC article.
Comparison of Orexin 1 and Orexin 2 Ligand Binding Modes Using X-ray Crystallography and Computational Analysis.
Rappas M, Ali AAE, Bennett KA, Brown JD, Bucknell SJ, Congreve M, Cooke RM, Cseke G, de Graaf C, Doré AS, Errey JC, Jazayeri A, Marshall FH, Mason JS, Mould R, Patel JC, Tehan BG, Weir M, Christopher JA. Rappas M, et al. Among authors: dore as. J Med Chem. 2020 Feb 27;63(4):1528-1543. doi: 10.1021/acs.jmedchem.9b01787. Epub 2020 Jan 19. J Med Chem. 2020. PMID: 31860301 Free PMC article.
Molecular basis for high-affinity agonist binding in GPCRs.
Warne T, Edwards PC, Doré AS, Leslie AGW, Tate CG. Warne T, et al. Among authors: dore as. Science. 2019 May 24;364(6442):775-778. doi: 10.1126/science.aau5595. Epub 2019 May 9. Science. 2019. PMID: 31072904 Free PMC article.
Structure-Based Optimization Strategies for G Protein-Coupled Receptor (GPCR) Allosteric Modulators: A Case Study from Analyses of New Metabotropic Glutamate Receptor 5 (mGlu5) X-ray Structures.
Christopher JA, Orgován Z, Congreve M, Doré AS, Errey JC, Marshall FH, Mason JS, Okrasa K, Rucktooa P, Serrano-Vega MJ, Ferenczy GG, Keserű GM. Christopher JA, et al. Among authors: dore as. J Med Chem. 2019 Jan 10;62(1):207-222. doi: 10.1021/acs.jmedchem.7b01722. Epub 2018 Mar 1. J Med Chem. 2019. PMID: 29455526
40 results