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Page 1
Targeting conserved water molecules: design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
Davies NG, Browne H, Davis B, Drysdale MJ, Foloppe N, Geoffrey S, Gibbons B, Hart T, Hubbard R, Jensen MR, Mansell H, Massey A, Matassova N, Moore JD, Murray J, Pratt R, Ray S, Robertson A, Roughley SD, Schoepfer J, Scriven K, Simmonite H, Stokes S, Surgenor A, Webb P, Wood M, Wright L, Brough P. Davies NG, et al. Among authors: simmonite h. Bioorg Med Chem. 2012 Nov 15;20(22):6770-89. doi: 10.1016/j.bmc.2012.08.050. Epub 2012 Sep 4. Bioorg Med Chem. 2012. PMID: 23018093
Discovery of a potent CDK2 inhibitor with a novel binding mode, using virtual screening and initial, structure-guided lead scoping.
Richardson CM, Nunns CL, Williamson DS, Parratt MJ, Dokurno P, Howes R, Borgognoni J, Drysdale MJ, Finch H, Hubbard RE, Jackson PS, Kierstan P, Lentzen G, Moore JD, Murray JB, Simmonite H, Surgenor AE, Torrance CJ. Richardson CM, et al. Among authors: simmonite h. Bioorg Med Chem Lett. 2007 Jul 15;17(14):3880-5. doi: 10.1016/j.bmcl.2007.04.110. Epub 2007 May 6. Bioorg Med Chem Lett. 2007. PMID: 17570665
Combining hit identification strategies: fragment-based and in silico approaches to orally active 2-aminothieno[2,3-d]pyrimidine inhibitors of the Hsp90 molecular chaperone.
Brough PA, Barril X, Borgognoni J, Chene P, Davies NG, Davis B, Drysdale MJ, Dymock B, Eccles SA, Garcia-Echeverria C, Fromont C, Hayes A, Hubbard RE, Jordan AM, Jensen MR, Massey A, Merrett A, Padfield A, Parsons R, Radimerski T, Raynaud FI, Robertson A, Roughley SD, Schoepfer J, Simmonite H, Sharp SY, Surgenor A, Valenti M, Walls S, Webb P, Wood M, Workman P, Wright L. Brough PA, et al. Among authors: simmonite h. J Med Chem. 2009 Aug 13;52(15):4794-809. doi: 10.1021/jm900357y. J Med Chem. 2009. PMID: 19610616
Antagonists of the human A(2A) receptor. Part 6: Further optimization of pyrimidine-4-carboxamides.
Gillespie RJ, Bamford SJ, Clay A, Gaur S, Haymes T, Jackson PS, Jordan AM, Klenke B, Leonardi S, Liu J, Mansell HL, Ng S, Saadi M, Simmonite H, Stratton GC, Todd RS, Williamson DS, Yule IA. Gillespie RJ, et al. Among authors: simmonite h. Bioorg Med Chem. 2009 Sep 15;17(18):6590-605. doi: 10.1016/j.bmc.2009.07.078. Epub 2009 Aug 5. Bioorg Med Chem. 2009. PMID: 19695884
Discovery and optimization of potent and selective functional antagonists of the human adenosine A2B receptor.
Bedford ST, Benwell KR, Brooks T, Chen I, Comer M, Dugdale S, Haymes T, Jordan AM, Kennett GA, Knight AR, Klenke B, LeStrat L, Merrett A, Misra A, Lightowler S, Padfield A, Poullennec K, Reece M, Simmonite H, Wong M, Yule IA. Bedford ST, et al. Among authors: simmonite h. Bioorg Med Chem Lett. 2009 Oct 15;19(20):5945-9. doi: 10.1016/j.bmcl.2009.08.040. Epub 2009 Aug 14. Bioorg Med Chem Lett. 2009. PMID: 19733067
Fatty acid amide hydrolase inhibitors. 3: tetra-substituted azetidine ureas with in vivo activity.
Roughley SD, Browne H, Macias AT, Benwell K, Brooks T, D'Alessandro J, Daniels Z, Dugdale S, Francis G, Gibbons B, Hart T, Haymes T, Kennett G, Lightowler S, Matassova N, Mansell H, Merrett A, Misra A, Padfield A, Parsons R, Pratt R, Robertson A, Simmonite H, Tan K, Walls SB, Wong M. Roughley SD, et al. Among authors: simmonite h. Bioorg Med Chem Lett. 2012 Jan 15;22(2):901-6. doi: 10.1016/j.bmcl.2011.12.032. Epub 2011 Dec 13. Bioorg Med Chem Lett. 2012. PMID: 22209458
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase.
Brough PA, Baker L, Bedford S, Brown K, Chavda S, Chell V, D'Alessandro J, Davies NG, Davis B, Le Strat L, Macias AT, Maddox D, Mahon PC, Massey AJ, Matassova N, McKenna S, Meissner JW, Moore JD, Murray JB, Northfield CJ, Parry C, Parsons R, Roughley SD, Shaw T, Simmonite H, Stokes S, Surgenor A, Stefaniak E, Robertson A, Wang Y, Webb P, Whitehead N, Wood M. Brough PA, et al. Among authors: simmonite h. J Med Chem. 2017 Mar 23;60(6):2271-2286. doi: 10.1021/acs.jmedchem.6b01478. Epub 2017 Feb 15. J Med Chem. 2017. PMID: 28199108
PAC-FragmentDEL - photoactivated covalent capture of DNA-encoded fragments for hit discovery.
Ma H, Murray JB, Luo H, Cheng X, Chen Q, Song C, Duan C, Tan P, Zhang L, Liu J, Morgan BA, Li J, Wan J, Baker LM, Finnie W, Guetzoyan L, Harris R, Hendrickson N, Matassova N, Simmonite H, Smith J, Hubbard RE, Liu G. Ma H, et al. Among authors: simmonite h. RSC Med Chem. 2022 Aug 26;13(11):1341-1349. doi: 10.1039/d2md00197g. eCollection 2022 Nov 16. RSC Med Chem. 2022. PMID: 36426238 Free PMC article.
13 results