Roderick Eliot Hubbard

Search results

• 2024

  Identification of a Novel Subtype-Selective α_1B-Adrenoceptor Antagonist

  Abdul-Ridha, A., de Zhang, L. A., Betrie, A. H., Deluigi, M., Vaid, T. M., Whitehead, A., Zhang, Y., Davis, B., Harris, R., Simmonite, H., Hubbard, R. E., Gooley, P. R., Plückthun, A., Bathgate, R. A. D., Chalmers, D. K. & Scott, D. J., 7 Feb 2024, In: ACS Chemical Neuroscience. 15, 3, p. 671–684

  Research output: Contribution to journal › Article › peer-review
• 2023

  Multiplexed experimental strategies for fragment library screening against challenging drug targets using SPR biosensors

  FitzGerald, E. A., Vagrys, D., Opassi, G., Klein, H. F., Hamilton, D. J., Talibov, V. O., Abramsson, M., Moberg, A., Lindgren, M. T., Holmgren, C., Davis, B., O'Brien, P., Wijtmans, M., Hubbard, R. E., de Esch, I. J. P. & Danielson, U. H., 14 Sept 2023, In: SLAS Discovery. 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2022

  Exploration of piperidine 3D fragment chemical space: synthesis and 3D shape analysis of fragments derived from 20 regio- and diastereoisomers of methyl substituted pipecolinates

  Jones, S. P., Firth, J. D., Wheldon, M. C., Atobe, M., Hubbard, R. E., Blakemore, D. C., De Fusco, C., Lucas, S. C. C., Roughley, S. D., Vidler, L. R., Whatton, M. A., Woolford, A. J. A., Wrigley, G. L. & O'Brien, P., 1 Dec 2022, In: RSC Medicinal Chemistry. 13, 12, p. 1614-1620

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2020

  ¹H, ¹³C, ¹⁵N backbone and IVL methyl group resonance assignment of the fungal β-glucosidase from Trichoderma reesei

  Makraki, E., Carneiro, M. G., Heyam, A., Eiso, A. B., Siegal, G. & Hubbard, R. E., 19 Jun 2020, (E-pub ahead of print) In: Biomolecular NMR assignments. 4 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Correction to: ¹H, ¹³C, ¹⁵N backbone and IVL methyl group resonance assignment of the fungal β-glucosidase from Trichoderma reesei (Biomolecular NMR Assignments, (2020), 10.1007/s12104-020-09959-2)

  Makraki, E., Carneiro, M. G., Heyam, A., Ab, E., Siegal, G. & Hubbard, R. E., 11 Jul 2020, (E-pub ahead of print) In: Biomolecular NMR assignments. 4 p.

  Research output: Contribution to journal › Comment/debate › peer-review

  Open Access

  File

• Design and Synthesis of 56 Shape Diverse 3-D Fragments

  O'Brien, P., Downes, T. D., Jones, S. P., Klein, H. F., Wheldon, M. C., Atobe, M., Bond, P. S., Firth, J. D., Chan, N. S., Waddelove, L., Hubbard, R. E., Blakemore, D. C., De Fusco, C., Roughley, S. D., Vidler, L. R., Whatton, M. A., Woolford, A. J-A. & Wrigley, G. L., 21 Apr 2020, (E-pub ahead of print) In: Chemistry : A European Journal. 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Exploring idp–ligand interactions: Tau k18 as a test case

  Vagrys, D., Davidson, J., Chen, I., Hubbard, R. E. & Davis, B., 24 Jul 2020, In: International Journal of Molecular Sciences. 21, 15, 15 p., 5257.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Fragment-based Lead Discovery

  Hubbard, R. E. & Davis, B., 2020, Structural Biology in Drug Discovery. Renaud, J-P. (ed.). Wiley-Blackwell, p. 79-98 20 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Fragment-Based Ligand Discovery

  Davis, B. J. & Hubbard, R. E., 1 Jan 2020, Structural Biology in Drug Discovery: Methods, Techniques, and Practices. Renaud, J-P. (ed.). Wiley-Blackwell, p. 79-98 20 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Fragment-derived modulators of an industrial β-glucosidase

  Makraki, E., Darby, J. F., Carneiro, M. G., Firth, J. D., Heyam, A., Ab, E., O'Brien, P., Siegal, G. & Hubbard, R. E., 26 Nov 2020, In: The Biochemical journal. 477, 22, p. 4383-4395 13 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Rapid optimisation of fragments and hits to lead compounds from screening of crude reaction mixtures

  Baker, L. M., Aimon, A., Murray, J. B., Surgenor, A. E., Matassova, N., Roughley, S. D., Collins, P. M., Krojer, T., von Delft, F. & Hubbard, R. E., 1 Dec 2020, In: Communications Chemistry. 3, 1, 11 p., 122.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Substrate Engagement and Catalytic Mechanisms of N-Acetylglucosaminyltransferase v

  Darby, J. F., Gilio, A. K., Piniello, B., Roth, C., Blagova, E., Hubbard, R. E., Rovira, C., Davies, G. J. & Wu, L., 7 Aug 2020, In: ACS Catalysis. 10, 15, p. 8590-8596 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2019

  1D NMR WaterLOGSY as an efficient method for fragment-based lead discovery

  Raingeval, C., Cala, O., Brion, B., Le Borgne, M., Hubbard, R. E. & Krimm, I., 9 Jul 2019, (E-pub ahead of print) In: JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY. 34, 1, p. 1218-1225 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Establishing Drug Discovery and Identification of Hit Series for the Anti-apoptotic Proteins, Bcl-2 and Mcl-1

  Murray, J. B., Davidson, J., Chen, I., Davis, B., Dokurno, P., Graham, C. J., Harris, R., Jordan, A., Matassova, N., Pedder, C., Ray, S., Roughley, S. D., Smith, J., Walmsley, C., Wang, Y., Whitehead, N., Williamson, D. S., Casara, P., Le Diguarher, T., Hickman, J., & 4 othersStark, J., Kotschy, A., Geneste, O. & Hubbard, R. E., 23 May 2019, In: ACS Omega. 4, 5, p. 8892-8906 15 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Water networks can determine the affinity of ligand binding to proteins

  Darby, J. F., Hopkins, A., Hubbard, R. E., Roberts, S. M., Shimizu, S., Brannigan, J. A., Turkenburg, J., Thomas, G. H. & Fischer, M., 9 Oct 2019, In: Journal of the American Chemical Society. 141, 40, p. 15818-15826 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2018

  Predicting how drug molecules bind to their protein targets

  Rachman, M. M., Barril, X. & Hubbard, R. E., 1 Oct 2018, In: Current Opinion in Pharmacology. 42, p. 34-39 6 p.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

• S55746 is a novel orally active BCL-2 selective and potent inhibitor that impairs hematological tumor growth

  Casara, P., Davidson, J., Claperon, A., Toumelin-Braizat, G. L., Vogler, M., Bruno, A., Chanrion, M., Lysiak-Auvity, G., Diguarher, T. L., Starck, J-B., Chen, I., Whitehead, N., Graham, C., Matassova, N., Dokurno, P., Pedder, C., Wang, Y., Qiu, S., Girard, A-M., Schneider, E., & 18 othersGravé, F., Studeny, A., Guasconi, G., Rocchetti, F., Maïga, S., Henlin, J-M., Colland, F., Kraus-Berthier, L., Gouill, S. L., Dyer, M. JS., Hubbard, R., Wood, M., Amiot, M., Cohen, G. M., Hickman, J. A., Morris, E., Murray, J. & Geneste, O., 13 Apr 2018, In: Oncotarget. 9, 28, p. 20075-20088 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Using fragment-based approaches to discover new antibiotics

  Hubbard, R. E. & Lamoree, B., 1 Jul 2018, In: SLAS Discovery. 23, 6, p. 495-510

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• When fragments link: a bibliometric perspective on the development of fragment-based drug discovery

  Romasanta, A. K. S., van der Sijde, P., Hellsten, I., Hubbard, R. E., Keseru, G. M., van Muijlwijk-Koezen, J. & de Esch, I. J. P., 5 May 2018, (E-pub ahead of print) In: Drug discovery today. 14 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2017

  Current perspectives in fragment based lead discovery (FBLD)

  Lamoree, B. & Hubbard, R. E., 8 Nov 2017, In: Essays in Biochemistry. 61, 5, p. 453-464 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Design of Leucine-Rich Repeat Kinase 2 (LRRK2) Inhibitors Using a Crystallographic Surrogate Derived from Checkpoint Kinase 1 (CHK1)

  Williamson, D. S., Smith, G. P., Acheson-Dossang, P., Bedford, S. T., Chell, V., Chen, I-J., Daechsel, J. C. A., Daniels, Z., David, L., Dokurno, P., Hentzer, M., Herzig, M. C., Hubbard, R. E., Moore, J. D., Murray, J. B., Newland, S., Ray, S. C., Shaw, T., Surgenor, A. E., Terry, L., & 3 othersThirstrup, K., Wang, Y. & Christensen, K. V., 12 Oct 2017, In: JOURNAL OF MEDICINAL CHEMISTRY. 60, 21, p. 8945-8962 18 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Dynamic undocking and the quasi-bound state as tools for drug discovery

  Sergio, R-C., Schmidtke, P., Luque, F. J., Baker, L., Matassova, N., Davis, B., Roughley, S., Murray, J., Hubbard, R. E. & Barril, X., 1 Mar 2017, In: Nature Chemistry. 9, 3, p. 201-206 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Increase of enzyme activity through specific covalent modification with fragments

  Darby, J. F., Atobe, M., Firth, J. D., Bond, P., Davies, G. J., O'Brien, P. A. & Hubbard, R. E., 1 Nov 2017, In: Chemical Science. 8, 11, p. 7772-7779 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2016

  Biophysics in drug discovery: impact, challenges and opportunities

  Renaud, J-P., Chung, C-W., Danielson, U. H., Egner, U., Hennig, M., Hubbard, R. E. & Nar, H., 12 Aug 2016, In: Nature reviews. Drug discovery. 15, 10, p. 679-698 20 p.

  Research output: Contribution to journal › Review article › peer-review

  Open Access

  File

• The Role of Fragment-based Discovery in Lead Finding

  Hubbard, R. E., 2016, Fragment-Based Drug Discovery: Lessons and Outlook. Erlanson, D. & Jahnke, W. (eds.). Wiley-Blackwell, p. 3-36 (Wiley's Methods and Principles in Medicinal Chemistry Series; vol. 67).

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Twenty years on: the impact of fragments on drug discovery

  Erlanson, D. A., Fesik, S. W., Hubbard, R. E., Jahnke, W. & Jhoti, H., Sept 2016, In: Nature Reviews Drug Discovery. 15, 9, p. 605-619 15 p.

  Research output: Contribution to journal › Review article › peer-review
• 2015

  Fragment-based lead discovery applied to protein-protein interactions

  Hubbard, R. E., 1 Jan 2015, In: RSC Drug Discovery Series. 2015-January, 47, p. 126-152 27 p.

  Research output: Contribution to journal › Article

• Lead-oriented synthesis: Investigation of organolithium-mediated routes to 3-D scaffolds and 3-D shape analysis of a virtual lead-like library

  Lüthy, M., Wheldon, M. C., Haji-Cheteh, C., Atobe, M., Bond, P. S., O'Brien, P., Hubbard, R. E. & Fairlamb, I. J. S., 1 Jun 2015, In: Bioorganic and Medicinal Chemistry. 23, 11, p. 2680-2694 15 p.

  Research output: Contribution to journal › Article › peer-review

• Tripartite ATP-independent Periplasmic (TRAP) Transporters use an arginine-mediated selectivity filter for high affinity substrate binding

  Fischer, M., Hopkins, A. P., Severi, E., Hawkhead, J., Bawdon, D., Watts, A. G., Hubbard, R. E. & Thomas, G. H., 6 Nov 2015, In: Journal of Biological Chemistry. 290, 45, p. 27113-27123 11 p.

  Research output: Contribution to journal › Article › peer-review
• 2014

  Discovery of selective small-molecule activators of a bacterial glycoside hydrolase

  Darby, J. F., Landström, J., Roth, C., He, Y., Davies, G. J. & Hubbard, R. E., 1 Dec 2014, In: Angewandte Chemie International Edition. 53, 49, p. 13419-13423

  Research output: Contribution to journal › Article › peer-review

• Fragment based lead discovery

  Hubbard, R. E., 2014, Handbook of Medicinal Chemistry. Davis, A. & Ward, S. E. (eds.). The Royal Society of Chemistry, p. 122-153

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Probing linker design in citric acid-ciprofloxacin conjugates

  Milner, S. J., Snelling, A. M., Kerr, K. G., Abd-El-Aziz, A., Thomas, G. H., Hubbard, R. E., Routledge, A. & Duhme-Klair, A. K., 15 Aug 2014, In: Bioorganic & Medicinal Chemistry. 22, 16, p. 4499-4505 7 p.

  Research output: Contribution to journal › Article › peer-review

• rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

  Ruiz-Carmona, S., Alvarez-Garcia, D., Foloppe, N., Garmendia-Doval, A. B., Juhos, S., Schmidtke, P., Barril, X., Hubbard, R. E. & Morley, S. D., 10 Apr 2014, In: PLoS Computational Biology. 10, 4, e1003571.

  Research output: Contribution to journal › Article › peer-review
• 2013

  Fragment screening by weak affinity chromatography: comparison with established techniques for screening against HSP90

  Meiby, E., Simmonite, H., le Strat, L., Davis, B., Matassova, N., Moore, J. D., Mrosek, M., Murray, J., Hubbard, R. E. & Ohlson, S., 16 Jul 2013, In: Analytical Chemistry. 85, 14, p. 6756-66 11 p.

  Research output: Contribution to journal › Article › peer-review

• Free energy methods in ligand design

  Westermaier, Y. & Hubbard, R. E., 11 Oct 2013, De novo Molecular Design. Wiley-Blackwell, p. 373-415 43 p.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• MTSA - A Matlab program to fit thermal shift data

  Hubbard, R. E., Schulz, M. N. & Landstrom, J., 1 Feb 2013, In: ANALYTICAL BIOCHEMISTRY. 433, 1, p. 43-47

  Research output: Contribution to journal › Letter › peer-review
• 2012

  Hsp90 inhibitors and drugs from fragment and virtual screening

  Roughley, S., Wright, L., Brough, P., Massey, A. & Hubbard, R. E., 16 Mar 2012, Topics in Current Chemistry. Vol. 317. p. 61-82 22 p. (Topics in Current Chemistry; vol. 317).

  Research output: Chapter in Book/Report/Conference proceeding › Chapter

• Targeting conserved water molecules: Design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization

  Hubbard, R. E., 15 Nov 2012, In: Bioorganic & Medicinal Chemistry. 20, 22, p. 6770-6789 20 p.

  Research output: Contribution to journal › Letter › peer-review
• 2011

  Comparative Assessment of Different Histidine-Tags for Immobilization of Protein onto Surface Plasmon Resonance Sensorchips

  Fischer, M., Leech, A. P. & Hubbard, R. E., 1 Mar 2011, In: Analytical Chemistry. 83, 5, p. 1800-1807 8 p.

  Research output: Contribution to journal › Article › peer-review

• Design of a fragment library that maximally represents available chemical space

  Schulz, M. N., Landstrom, J., bright, K. & Hubbard, R. E., Jul 2011, In: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 25, 7, p. 611-620 10 p.

  Research output: Contribution to journal › Article › peer-review

• Experiences in fragment-based lead discovery

  Murray, J. & Hubbard, R. E., 2011, In: Methods in enzymology. 493, p. 509-532 23 p.

  Research output: Contribution to journal › Article › peer-review

• How well can fragments explore accessed chemical space? A case study from Heat Shock Protein 90

  Roughley, S. & Hubbard, R. E., 23 Jun 2011, In: JOURNAL OF MEDICINAL CHEMISTRY. 54, 12, p. 3989-4005 17 p.

  Research output: Contribution to journal › Article › peer-review

• Introduction to the special issue on High Resolution Neuropharmacology

  Collingridge, G. L., Pin, J-P., Hubbard, R. E., Kiss, J. P. & Spedding, M., Jan 2011, In: NEUROPHARMACOLOGY. 60, 1, p. 12 2 p.

  Research output: Contribution to journal › Editorial › peer-review

• Predicting fragment binding poses using a combined MCSS MM-GBSA approach

  Haider, M. K., Bertrand, H-O. & Hubbard, R. E., 23 May 2011, In: Journal of Chemical Information and Modelling. 51, 5, p. 3989-4005 14 p.

  Research output: Contribution to journal › Article › peer-review

• Structure-based drug discovery and protein targets in the CNS

  Hubbard, R. E., Jan 2011, In: NEUROPHARMACOLOGY. 60, 1, p. 723 17 p.

  Research output: Contribution to journal › Literature review › peer-review
• 2010

  Caught in a TRAP: Substrate-binding proteins in secondary transport

  Fischer, M., Zhang, Q. Y., Hubbard, R. E. & Thomas, G. H., Oct 2010, In: Trends in microbiology. 18, 10, p. 471-478 8 p.

  Research output: Contribution to journal › Review article › peer-review

• Hydrogen bonds in proteins: role and strength

  Hubbard, R. E. & Haider, K., 2010, Encyclopedia of life sciences.

  Research output: Chapter in Book/Report/Conference proceeding › Chapter
• 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

  Brough, P. A., Barril, X., Borgognoni, J., Chene, P., Davies, N. G. M., Davis, B., Drysdale, M. J., Dymock, B., Eccles, S. A., Garcia-Echeverria, C., Fromont, C., Hayes, A., Hubbard, R. E., Jordan, A. M., Jensen, M. R., Massey, A., Merrett, A., Padfield, A., Parsons, R., Radimerski, T., & 13 othersRaynaud, F. I., Robertson, A., Roughley, S. D., Schoepfer, J., Simmonite, H., Sharp, S. Y., Surgenor, A., Valenti, M., Walls, S., Webb, P., Wood, M., Workman, P. & Wright, L., 13 Aug 2009, In: JOURNAL OF MEDICINAL CHEMISTRY. 52, 15, p. 4794-4809 16 p.

  Research output: Contribution to journal › Article › peer-review

• fragment-based ligand discovery

  Fischer, M. & Hubbard, R. E., 1 Feb 2009, In: MOLECULAR INTERVENTIONS. 9, 1, p. 22-30 9 p.

  Research output: Contribution to journal › Literature review › peer-review

• Lessons for fragment library design: analysis of output from multiple screening campaigns

  Chen, I-J. & Hubbard, R. E., Aug 2009, In: JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN. 23, 8, p. 603-620 18 p.

  Research output: Contribution to journal › Article › peer-review