- An αv-RGD integrin inhibitor toolbox: drug discovery insight, challenges and opportunities. Hatley, Richard; Macdonald, Simon; Le, Joelle; Ludbrook, Steve; Lukey, Pauline; Slack, Robert. Angew Chem Int Ed Engl. 2018, 57, 3298-3321 ••An important review for the integrin drug discoverer packed with insights in this unusual field ••
- The Design of Potent, Selective and Drug-Like RGD αvβ1 Small Molecule Inhibitors Derived from non-RGD α4β1 Antagonists. R. J. D. Hatley, T. N. Barrett, R. J. Slack, M. E. Watson, D. J. Baillache, A. Gruszka, Y. Washio, J. E. Rowedder, P. Pogány, S. Pal, S. J. F. Macdonald, ChemMedChem 2019, 14, 1315-1320 •• Breaking the mould of the standard RGD chemotype – only the second report of a selective αvβ1 molecule ••
- Profile of a Highly Selective Quaternized Pyrrolidine Betaine αvβ6 Integrin Inhibitor—(3S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((1S and 1R,3R)-1-methyl-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-ium-1-yl)butanoate Synthesized by Stereoselective Methylation. Tim N. Barrett, Jonathan A. Taylor, Daniel Barker, Panayiotis A. Procopiou, James D. F. Thompson, John Barrett, Joelle Le, Sean M. Lynn, Peter Pogany, Cassie Pratley, John M. Pritchard, James A. Roper, James E. Rowedder, Robert J. Slack, Giovanni Vitulli, Simon J. F. Macdonald, and William J. Kerr. Journal of Medicinal Chemistry 2019, 62, 7543-7556 •• Describes the most selective αvβ6 small molecule known ••
- Discovery of (S)-3-(3-(3,5-Dimethyl-1H-pyrazol-1-yl)phenyl)-4-((R)-3-(2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl)pyrrolidin-1-yl)butanoic Acid, a Nonpeptidic αvβ6 Integrin Inhibitor for the Inhaled Treatment of Idiopathic Pulmonary Fibrosis. Panayiotis A. Procopiou, Niall A. Anderson, John Barrett, Tim N. Barrett, Matthew H. J. Crawford, Brendan J. Fallon, Ashley P. Hancock, Joelle Le, Seble Lemma, Richard P. Marshall, Josie Morrell, John M. Pritchard, James E. Rowedder, Paula Saklatvala, Robert J. Slack, Steven L. Sollis, Colin J. Suckling, Lee R. Thorp, Giovanni Vitulli, and Simon J. F. Macdonald. Journal of Medicinal Chemistry 2018, 61, 8417-8443 •• Describes the discovery and profile of the first in class selective and exceptionally potent αvβ6 inhaled clinical candidate ••
- Emergence of Small-Molecule Non-RGD-Mimetic Inhibitors for RGD Integrins Lisa M. Miller, John M. Pritchard, Simon J. F. Macdonald, Craig Jamieson, and Allan J. B. Watson. Journal of Medicinal Chemistry 2017, 60, 3241-3251 •• A summary of non-RGD mimetic inhibitors – rare chemotypes for integrin inhibition ••
- Dissecting fibrosis: therapeutic insights from the small-molecule toolbox. Nanthakumar, Carmel B.; Hatley, Richard J. D.; Lemma, Seble; Gauldie, Jack; Marshall, Richard P.; MacDonald, Simon J. F. Nature Reviews Drug Discovery 2015, 14, 693-720 •• Understanding fibrosis pathways with a curated set of small molecules ••
- Structure Activity Relationships of αv Integrin Antagonists for Pulmonary Fibrosis by Variation in Aryl Substituents. James Adams, Edward C. Anderson, Emma E. Blackham, Yin Wa Ryan Chiu, Thomas Clarke, Natasha Eccles, Luke A. Gill, Joshua J. Haye, Harvey T. Haywood, Christian R. Hoenig, Marius Kausas, Joelle Le, Hannah L. Russell, Christopher Smedley, William J. Tipping, Tom Tongue, Charlotte C. Wood, Jason Yeung, James E. Rowedder, M. Jonathan Fray, Thomas McInally, and Simon J. F. Macdonald. ACS Medicinal Chemistry Letters 2014, 5, 1207-1212 •• Obtaining selectivity for αv-integrins through subtle structural changes – achieved by undergraduates ••
- Practical drug discovery project at the undergraduate level. Fray MJ, Macdonald SJF, Baldwin IR, Barton N, Brown J, Campbell IB, Churcher I, Coe DM, Cooper AW, Craven AP, Fisher G, Inglis GG, Kelly HA, Liddle J, Maxwell AC, Patel VK, Swanson S, Wellaway N. Drug Discovery Today 2013, 18, 1158-72 •• A practical and innovative module which takes undergraduates through several lead optimisation cycles ••
- Passing on the medicinal chemistry baton: training undergraduates to be industry-ready through research projects between the University of Nottingham and GlaxoSmithKline Simon J.F. Macdonald, M. Jonathan Fray, Thomas McInally. Drug Discovery Today 2016, 21, 880 •• How to run fourth year MSci live drug discovery projects for education and commercialisation ••
- Unusual Undergraduate Training in Medicinal Chemistry in Collaboration between Academia and Industry. McInally, Thomas; Macdonald, Simon J. F. Journal of Medicinal Chemistry 2017, 60, 7958-7964 •• A perspective describing the training of the next generation medicinal chemists ••
- The impact of aromatic ring count on compound developability – are too many aromatic rings a liability in drug design? Timothy J. Ritchie, Simon J.F. Macdonald. Drug Discovery Today 2009, 14, 1011-1020 •• An important publication on aromatic rings in drug discovery and heavily cited ••
- The developability of heteroaromatic and heteroaliphatic rings – do some have a better pedigree as potential drug molecules than others? Ritchie, Timothy J.; Macdonald, Simon J. F.; Peace, Simon; Pickett, Stephen D.; Luscombe, Christopher N. MedChemComm 2012, 3, 1062-1069 ••It turns out that some do! ••
- The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types. Ritchie, Timothy J.; Macdonald, Simon J. F.; Young, Robert J.; Pickett, Stephen D. Drug Discovery Today 2011, 16, 164-171 •• Helpful guide to selecting preferred rings for the medicinal chemist to use ••
Papers in collaboration with academics
- Mild Aerobic Oxidative Palladium(II) Catalyzed C-H Bond Functionalization: Regioselective and Switchable C-H Alkenylation and Annulation of Pyrroles. Beck, Elizabeth M.; Grimster, Neil P.; Hatley, Richard; Gaunt, Matthew J. JACS 2006, 128, 2528-2529.
- Synthesis of rhazinicine by a metal-catalyzed C-H bond functionalization strategy Beck, Elizabeth M.; Hatley, Richard; Gaunt, Matthew J. Angewandte Chemie, International Edition 2008, 47, 3004-3007.
- Latonduine analogs restore F508del-cystic fibrosis transmembrane conductance regulator trafficking through the modulation of poly-ADP ribose polymerase 3 and poly-ADP ribose polymerase 16 activity. Carlile, Graeme W.; Robert, Renaud; Matthes, Elizabeth; Yang, Qi; Solari, Roberto; Hatley, Richard; Edge, Colin M.; Hanrahan, John W.; Andersen, Raymond; Thomas, David Y.; et al. Molecular Pharmacology 2016, 90, 65-79.
General medchem papers
- 2,5-Diketopiperazines as potent and selective oxytocin antagonists 1: identification, stereochemistry and initial SAR. Wyatt, Paul G.; Allen, Michael J.; Borthwick, Alan D.; Davies, Dave E.; Exall, Anne M.; Hatley, Richard J. D.; Irving, Wendy R.; Livermore, David G.; Miller, Neil D.; Nerozzi, Fabrizio; Sollis, Steve L.; Szardenings, Anna Katrin. Bioorganic & Medicinal Chemistry Letters 2005, 15, 2579-2582.
- 2,5-Diketopiperazines as Potent, Selective, and Orally Bioavailable Oxytocin Antagonists. 3. Synthesis, Pharmacokinetics, and in Vivo Potency. Borthwick, Alan D.; Davies, Dave E.; Exall, Anne M.; Hatley, Richard J. D.; Hughes, Jennifer A.; Irving, Wendy R.; Livermore, David G.; Sollis, Steve L.; Nerozzi, Fabrizio; Valko, Klara L.; Allen, Michael J.; Perren, Marion; Shabbir, Shalia S.; Woollard, Patrick M.; Price, Mark A. Journal of Medicinal Chemistry 2006, 49, 4159-4170.
- Medicinal chemistry in drug discovery in big pharma: past, present and future. Ian B. Campbell, Simon J.F. Macdonald, Panayiotis A. Procopiou. Drug Discovery Today, 2018, 23, 219-234.
- Sprinkling the pixie dust: reflections on innovation and innovators in medicinal chemistry and drug discovery. SJF Macdonald, RJD Hatley. Drug Discovery Today, 2020, 25, 599-609.
- Fibrosis toolbox: Small molecules to investigate fibrosis pathways and mechanisms. Hatley, Richard. Abstracts of Papers, 249th ACS National Meeting & Exposition, Denver, CO, United States, March 22-26, 2015, MEDI-96