Publications

Our scientists are recognised as world leaders in fragment-based discovery. Some of their influential publications and upcoming engagements at major conferences are listed below.

Selected publication highlights are:

1. How Well Can Fragments Explore Accessed Chemical Space? A Case Study from Heat Shock Protein 90.Roughley SD, Hubbard RE.J Med Chem. 2011 May 24. [Epub ahead of print] No abstract available. PMID: 21561141 [PubMed - as supplied by publisher]
   Related citations.
2. Adenosine-Derived Inhibitors of 78 kDa Glucose Regulated Protein (Grp78) ATPase: Insights into Isoform Selectivity. Macias AT, Williamson DS, Allen N, Borgognoni J, Clay A, Daniels Z, Dokurno P, Drysdale MJ, Francis GL, Graham CJ, Howes R, Matassova N, Murray JB, Parsons R, Shaw T, Surgenor AE, Terry L, Wang Y, Wood M, Massey AJ. J Med Chem. 2011 May 20. [Epub ahead of print] PMID: 21526763 [PubMed - as supplied by publisher] Related citations.
3. The Medicinal Chemist's Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates. Roughley SD, Jordan AM. J Med Chem. 2011 May 26;54(10):3451-79. Epub 2011 May 2. No abstract available. PMID: 21504168 [PubMed - in process] Related citations.
4. Experiences in fragment-based lead discovery. Hubbard RE, Murray JB. Methods Enzymol. 2011;493:509-31. PMID: 21371604 [PubMed - in process].
5. Hubbard RE. Structure-based drug discovery and protein targets in the CNS. Neuropharmacology. 2011 Jan;60(1):7-23. Epub 2010 Jul 29. PubMed PMID: 20673774
6. Potter A, Oldfield V, Nunns C, Fromont C, Ray S, Northfield CJ, Bryant CJ,Scrace SF, Robinson D, Matossova N, Baker L, Dokurno P, Surgenor AE, Davis B,Richardson CM, Murray JB, Moore JD. Discovery of cell-active phenyl-imidazole Pin1 inhibitors by structure-guided fragment evolution. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6483-8. Epub 2010 Sep 17. PubMed PMID: 20932746
7. Massey AJ. ATPases as drug targets: insights from heat shock proteins 70 and 90. J Med Chem. 2010 Oct 28;53(20):7280-6. PubMed PMID: 20608738
8. Massey AJ, Borgognoni J, Bentley C, Foloppe N, Fiumana A, Walmsley L.Context-dependent cell cycle checkpoint abrogation by a novel kinase inhibitor. PLoS One. 2010 Oct 18;5(10):e13123. PubMed PMID: 20976184; PubMed Central PMCID: PMC2956624
9. Massey AJ, Williamson DS, Browne H, Murray JB, Dokurno P, Shaw T, Macias AT, Daniels Z, Geoffroy S, Dopson M, Lavan P, Matassova N, Francis GL, Graham CJ, Parsons R, Wang Y, Padfield A, Comer M, Drysdale MJ, Wood M. A novel, small molecule inhibitor of Hsc70/Hsp70 potentiates Hsp90 inhibitor induced apoptosis in HCT116 colon carcinoma cells. Cancer Chemother Pharmacol. 2010 Aug;66(3):535-45. Epub 2009 Dec 13. PubMed PMID: 20012863
10. Chen IJ, Foloppe N. Drug-like bioactive structures and conformational coverage with the LigPrep/ConfGen suite: comparison to programs MOE and catalyst. J Chem Inf Model. 2010 May 24;50(5):822-39. PubMed PMID: 20423098
11. Potter, A.J. et al (2010), "Structure-guided design of alpha-amino acid derived Pin1 inhibitors", Bioorg Med Chem Letts, 20, 586-590
12. Brough, P.A. et al (2009), "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", J Med Chem, 52, 4794-4809
13. Chen, I-J & Hubbard, R.E. (2009), "Lessons for fragment library design: the analysis of the output from multiple screening campaigns", J Comp Aided Mol Design, 23, 603-620
14. Williamson, D.S. et al (2009),"Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design." J Med Chem, 52, 1510-1513.
15. Brough, P.A.et al. (2008), "4,5-diarylisoxazole hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer.". J Med Chem. 51, 196-218
16. Hubbard, R.E. et al. (2007), "The SeeDs approach: Integrating Fragments into Drug Discovery", Current Topics Medicinal Chemistry, 7, 1568-1581
17. Foloppe, N et al (2006) "Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening", Bioorg Med Chem, 14, 4792-4802
18. Baurin, N.et al (2004) “Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets”, J Chem Inf and Computer Science, 44, 2157-2166
19. Wright, L. et al (2004),  “Structure-Activity Relationships in purine-based inhibitor binding to HSP90 isoforms” Chemistry and Biology, 11, 775-786

Upcoming engagements

• 28 - 29 March, MedChem Europe, Munich
• 2 - 6 April 2011, AACR 102nd Annual Meeting , Orlando, Florida
• 12 - 13 April, Drug Discovery Chemistry, San Diego
• 8 - 10 June, Structure-based drug discovery, Boston
• 30 June - 1 July, Protein Crystallography, Hamburg
• 7 - 8 July - RSC Medicinal Chemistry Summer School, Loughborough
• 30 August - 2 September, ACS meeting, Denver
• 1 - 7 October - Noordwijkerhout, Camerino and Cyprus Medicinal Chemistry Meeting, Limasol
• August 2012 - MM2012 meeting New Zealand

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