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Page 1
Protein-ligand data at scale to support machine learning.
Edwards AM, Owen DR; Structural Genomics Consortium Target 2035 Working Group. Edwards AM, et al. Nat Rev Chem. 2025 Sep;9(9):634-645. doi: 10.1038/s41570-025-00737-z. Epub 2025 Jul 23. Nat Rev Chem. 2025. PMID: 40702244 Review.
Rational development of a high-affinity secretin receptor antagonist.
Dong M, Harikumar KG, Raval SR, Milburn JE, Clark C, Alcala-Torano R, Mobarec JC, Reynolds CA, Ghirlanda G, Christopoulos A, Wootten D, Sexton PM, Miller LJ. Dong M, et al. Among authors: mobarec jc. Biochem Pharmacol. 2020 Jul;177:113929. doi: 10.1016/j.bcp.2020.113929. Epub 2020 Mar 23. Biochem Pharmacol. 2020. PMID: 32217097 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: mobarec jc. 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
Robust Prediction of Relative Binding Energies for Protein-Protein Complex Mutations Using Free Energy Perturbation Calculations.
Sampson JM, Cannon DA, Duan J, Epstein JCK, Sergeeva AP, Katsamba PS, Mannepalli SM, Bahna FA, Adihou H, Guéret SM, Gopalakrishnan R, Geschwindner S, Rees DG, Sigurdardottir A, Wilkinson T, Dodd RB, De Maria L, Mobarec JC, Shapiro L, Honig B, Buchanan A, Friesner RA, Wang L. Sampson JM, et al. Among authors: mobarec jc. J Mol Biol. 2024 Aug 15;436(16):168640. doi: 10.1016/j.jmb.2024.168640. Epub 2024 Jun 4. J Mol Biol. 2024. PMID: 38844044 Free PMC article.
29 results