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Page 1
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: de graaf c. 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.
Understanding Ligand Binding Selectivity in a Prototypical GPCR Family.
Mattedi G, Deflorian F, Mason JS, de Graaf C, Gervasio FL. Mattedi G, et al. Among authors: de graaf c. J Chem Inf Model. 2019 Jun 24;59(6):2830-2836. doi: 10.1021/acs.jcim.9b00298. Epub 2019 Jun 4. J Chem Inf Model. 2019. PMID: 31125224 Free PMC article.
Identification of a novel allosteric GLP-1R antagonist HTL26119 using structure- based drug design.
O'Brien A, Andrews SP, Baig AH, Bortolato A, Brown AJH, Brown GA, Brown SH, Christopher JA, Congreve M, Cooke RM, De Graaf C, Errey JC, Fieldhouse C, Jazayeri A, Marshall FH, Mason JS, Mobarec JC, Okrasa K, Steele KN, Southall SM, Teobald I, Watson SP, Weir M. O'Brien A, et al. Among authors: de graaf c. Bioorg Med Chem Lett. 2019 Oct 15;29(20):126611. doi: 10.1016/j.bmcl.2019.08.015. Epub 2019 Aug 9. Bioorg Med Chem Lett. 2019. PMID: 31447084
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: de graaf c. 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.
Impact of GPCR Structures on Drug Discovery.
Congreve M, de Graaf C, Swain NA, Tate CG. Congreve M, et al. Among authors: de graaf c. Cell. 2020 Apr 2;181(1):81-91. doi: 10.1016/j.cell.2020.03.003. Cell. 2020. PMID: 32243800 Free article. Review.
The European Research Network on Signal Transduction (ERNEST): Toward a Multidimensional Holistic Understanding of G Protein-Coupled Receptor Signaling.
Sommer ME, Selent J, Carlsson J, De Graaf C, Gloriam DE, Keseru GM, Kosloff M, Mordalski S, Rizk A, Rosenkilde MM, Sotelo E, Tiemann JKS, Tobin A, Vardjan N, Waldhoer M, Kolb P. Sommer ME, et al. Among authors: de graaf c. ACS Pharmacol Transl Sci. 2020 Mar 31;3(2):361-370. doi: 10.1021/acsptsci.0c00024. eCollection 2020 Apr 10. ACS Pharmacol Transl Sci. 2020. PMID: 32296774 Free PMC article.
From structure to clinic: Design of a muscarinic M1 receptor agonist with potential to treatment of Alzheimer's disease.
Brown AJH, Bradley SJ, Marshall FH, Brown GA, Bennett KA, Brown J, Cansfield JE, Cross DM, de Graaf C, Hudson BD, Dwomoh L, Dias JM, Errey JC, Hurrell E, Liptrot J, Mattedi G, Molloy C, Nathan PJ, Okrasa K, Osborne G, Patel JC, Pickworth M, Robertson N, Shahabi S, Bundgaard C, Phillips K, Broad LM, Goonawardena AV, Morairty SR, Browning M, Perini F, Dawson GR, Deakin JFW, Smith RT, Sexton PM, Warneck J, Vinson M, Tasker T, Tehan BG, Teobald B, Christopoulos A, Langmead CJ, Jazayeri A, Cooke RM, Rucktooa P, Congreve MS, Weir M, Tobin AB. Brown AJH, et al. Among authors: de graaf c. Cell. 2021 Nov 24;184(24):5886-5901.e22. doi: 10.1016/j.cell.2021.11.001. Cell. 2021. PMID: 34822784 Free PMC article. Clinical Trial.
Alchemical Free Energy Calculations on Membrane-Associated Proteins.
Papadourakis M, Sinenka H, Matricon P, Hénin J, Brannigan G, Pérez-Benito L, Pande V, van Vlijmen H, de Graaf C, Deflorian F, Tresadern G, Cecchini M, Cournia Z. Papadourakis M, et al. Among authors: de graaf c. J Chem Theory Comput. 2023 Nov 14;19(21):7437-7458. doi: 10.1021/acs.jctc.3c00365. Epub 2023 Oct 30. J Chem Theory Comput. 2023. PMID: 37902715 Free PMC article. Review.
513 results