Integrated Drug Discovery
Papers
Cell-active small molecule inhibitors validate the SNM1A DNA repair nuclease as a cancer target. M. Bielinski, L. R. Henderson, Y. Yosaatmadja, L. P. Swift, H. T. Baddock, M. J. Bowen, J. Brem, P. S. Jones, S. P. McElroy, A. Morrison, M. Speake, S. van Boeckel, E. van Doornmalen, J. van Groningen, H. van den Hurk, O. Gileadi, J. A. Newman, P. J. McHugh, C. J. Schofield. View paper.
The discovery of new inhibitors of insulin-regulated aminopeptidase by a high-throughput screening of 400,000 drug-like compounds. J. Gising, S. Honarnejad, M. Bras, G.L. Baillie, S.P. McElroy, P.S.Jones, A. Morrison, J. Beveridge, M. Hallberg, M. Larhed. View paper.
Discovery and characterization of novel TRPML1 agonists. X. Peng, C.J. Holler, A-M.F. Alves, M.G. Oliviera, M. Speake, A. Pugliese, M.R. Oskouei, I.D de Freitas, A.Y.-P. Chen, R. Gallegos, S.M. McTighe, G. Koenig, R.S. Hurst, J-F. Blain, J.C. Lanter, D.A. Burnett. View paper.
Application of particle swarm optimization to understand mechanism of action of allosteric inhibitors of the enzyme HSD14ß13. A. Ford, F. Breitgoff, M. Pasquani, A. MacKenzie, S. McElroy, S. Baker, P. Abrusci, S. Varzandeh, L. Bird, A. Gavard, D. Damerell, M. Redhead. View paper.
Implementation of an AI-assisted fragment generator in an open-source platform. A. E. Bilsland, A. Pugliese, J. Bower. View paper.
Investigating the Structure-Activity Relationship of 1,2,4-Triazine G-Protein-Coupled Receptor 84 (GPR84) Antagonists. A. Mahindra, L. Jenkins, S. Marsango, M. Huggett, M. Huggett, L. Robinson, J. Gillespie, M. Rajamanickam, A. Morrison, S. McElroy, I. G. Tikhonova, G. Milligan, A. G. Jamieson. View paper.
Imitation of ß-Lactam Binding Enables Broad-Spectrum Metallo-ß-Lactamase Inhibitors. J. Brem, T. Panduwawala, J. Ulf Hansen, J. Hewitt, E. Liepins, P. Donets, L. Espina, A. J. M. Farley, K. Shubin, G. Gomez Campillos, P. Kiuru, S. Shisodia, D. Krahn, R. L. Leśniak, J. Schmidt (Adrian), K. Calvopiña, M-C. Turrientes, M. E. Kavanagh, D. Lubriks, P. Hinchcliffe, G. W. Langley, A. F. Aboklaish, A. Eneroth, M. Backlund, E. I. Nielsen, M. Speake, J. Kuka, J. Robinson, S. Grinberga, L. Robinson, M. A. McDonough, A. M. Rydzik, T. M. Leissing, J. C. Jimenez-Castellanos, M. B. Avison, S. Da Silva Pinto, A. D. Pannifer, M. Martjuga, E. Widlake, M. Priede, I. Hopkins Navratilova, M. Gniadkowski, A. K. Belfrage, P. Brandt, J. Yli-Kauhaluoma, E. Bacque, M. G. P. Page, F. Björkling, J. M. Tyrell, J. Spencer, P. A. Lang, P. Baranczewski, R. Cantón, S. P. McElroy, P. S. Jones, F. Baquero, E. Suna, A. Morrison, T. R. Walsh, C. J. Schofield. View paper.
Automated Generation of Novel Fragments Using Screening Data a Dual SMILES Autoencoder, Transfer Learning and Syntax Correction. A. Bilsland, K McAulay, R. West, A. Pugliese, J. Bower. View paper.
The identification and characterisation of autophagy inhibitors from the published kinase inhibitor sets. M Zachari, J. Rainard, G. Pandarakalam, L. Robinson, J. Gillespie; M. Rajamanickam, V. Hamon, A. Morrison, I. Ganley, S. McElroy. View paper.
Identification of a novel class of benzofuran oxoacetic acid-derived ligands that selectively activate cellular EPAC; Cells; 8(11); 1425; 2019. E. Beck, E. Parnell, A. Cowley, A. Porter J. Gillespie, J. Robinson, L. Robinson, A. Pannifer, V. Hamon, P. Jones, A. Morrison, S. McElroy, M. Timmerman, H. Rutjes, P. Mahajan, J. Wiejak, U. Luchowska-Stańska, D. Morgan, G. Barker, H. Rehmann and S. Yarwood. View paper.
Reducing the PAINS in high throughput screening: assay design as a tool for maximising efficiency; Drug Discovery World; Fall 2019, 53. S. McElroy, P. Jones. View paper.
Synthesis and structure–activity relationships of N-(4-benzamidino)-oxazolidinones–potent and selective inhibitors of kallikrein-related peptidase 6; hemRxiv DOI: 10.26434/chemrxiv.9788276, 2019. E. De Vita, N. Smits, H. van den Hurk, E. M. Beck, J. Hewitt, G. Baillie, E. Russell, A. Pannifer, V. Hamon, A.Morrison, S. P. McElroy, P. Jones, N. A. Ignatenko, N. Gunkel and A. K. Miller. View paper.
A high-throughput screen for the identification of compounds that inhibit nematode gene expression by targeting spliced leader trans-splicing. Int J Parasitol Drugs Drug Resist. 2019 Apr 5;10:28-37. doi: 10.1016/j.ijpddr.2019.04.001. G. Pandarakalam, M. Speake, S. McElroy, A. Alturkistani, L. Philippe, J. Pettitt, B. Müller, B. Connolly. View paper.
Targeting Quorum Sensing: High-Throughput Screening to Identify Novel LsrK Inhibitors. Int J Mol Sci. 2019 Jun 25;20(12). pii: E3112. doi: 10.3390/ijms20123112. V. Gatta, P. Ilina, A. Porter, S. McElroy, P. Tammela. View paper.
Abstract LB-B17: Characterization of small molecule inhibitors of the Nrf2-Keap1 interaction using MicroScale Thermophoresis. Molecular Cancer Therapeutics 17 (1 Supplement), LB-B17-LB-B1. J. Rainard, A. Morrison, A. Pannifer, P. Jones, R. Mead, S. McElroy. View paper.
Using Microscale Thermophoresis to Characterize Hits from High-Throughput Screening: A European Lead Factory Perspective. SLAS DISCOVERY: Advancing Life Sciences R&D, Vol 23, Issue 3, pp. 225 – 241. J. Rainard, G. Pandarakalam, S. McElroy. View paper.
Comprehensive Medicinal Chemistry III, Chapter 1.18, 505-519; Eds. S. Chackalamannil, D. Rotella, S. Ward; Oxford: Elsevier; 2017. European Lead Factory; F. Giordanetto, P. Jones, A. Nelson, J. Benningshof, G. Muller, A. Pannifer, S. van Boeckel and D. Tzalis. View paper.
The SULSA Assay Development Fund: accelerating translation of new biology from academia to pharma. Drug Discovery Today, February 2017, Volume 22, Issue 2, Pages 199-203. S. McElroy, P. Jones, V. Barrault. View paper.
In Vitro Assay Development and HTS of Small-Molecule Human ABAD/17beta-HSD10 Inhibitors as Therapeutics in Alzheimer’s Disease. SLAS Discovery, 2017, Volume 22, Issue 6, Pages 676-685. L. Aitken, G. Baillie, A. Pannifer, A. Morrison, P. Jones, T. Smith, S. McElroy, F. Gunn-Moore. View paper.
Identification of a Novel, Small Molecule Partial Agonist for the Cyclic AMP Sensor, EPAC1. Nature Scientific Reports 7, 2017, Article number: 294. E. Parnell, S. McElroy, J. Wiejak, G. Baillie, A. Porter, D. Adams, H. Rehmann, B. Smith, S. Yarwood. View paper.
The importance of triaging in determining the quality of output from high-throughput screening. Future Medicinal Chemistry, 2015, Vol. 7, No. 14, Pages 1847-1852. P. Jones, S. McElroy, A. Morrison, A. Pannifer. View paper.
The Joint European Compound Library: boosting precompetitive research. Drug Discovery Today; 20, 181, 2015. J. Besnard, P. Jones, A. Hopkins and A. Pannifer. View paper.
Posters
Advancing drug discovery: Facilitating AI-driven initiatives with automation in BioAscent's centralised compound management. J. McKinstray, S. Boucharens, C. Jess, S. Knox, S. Martin, M. Matheson, L. McGibbon, A. Pugliese, S. Russell, G. Stewart, G. Tasik, A. Waheed. Download PDF.
Discovery and characterisation of a novel TRPML1 agonist. M. Speake, A. Pugliese, S. McElroy, X. Peng, C.J. Holler, A-M.F. Alves, M.G. Oliviera, M.R. Oskouei, J. Robinson, I.D. de Freitas, A.Y.-P. Chen, R. Gallegos, S.M. McTighe, G. Koenig, R.S. Hurst, J-F. Blain, J.C. Lanter, D.A. Burnett. Download PDF.
Using label-free technologies to characterise the pharmacology of the mas-related GPCR family member D (MRGPRD) receptor. G. Baillie, C. Pattie, G. Wilkinson, S. McElroy. Download PDF.
Using a library of Pan-Assay Interference (PAINS) small molecules to understand and improve HTS outcomes. G. Baillie, A. Morrison, A. Pannifer, S. McElroy. Download PDF.
The use of Dynamic Mass Redistribution (DMR) in the European Lead Factory (ELF): a case study. G. Baillie, O. Watt, S. McElroy. Download PDF.
Characterization of small molecule inhibitors of the Nrf2-Keap1 interaction using MicroScale Thermophoresis. J. Rainard, M. Matheson, J. Gemmell, A. Morrison, A. Pannifer, P. Jones, R. Mead, S. McElroy. Download PDF.
The SULSA Assay Development Fund: a model for widening access to high throughput screening. S. McElroy, D. Barrault, P. Jones. Download PDF.
The European Lead Factory: A Collaborative Approach to Drug Discovery. ESC Chemistry: F. MacLeod, A. Morrison, E. Beck, P. Jones, J. Hewitt, M. Matheson, J. Schulz, J. Robinson, L. Robinson, J. Gillespie, M. Huggett, M. Rajamanickam; ESC CMC: A. Pannifer, V. Hamon; ESC Biology: S. McElroy, M. Speake, G. Baillie, E. Russell, J. Rainard, A. Porter, G. Pandarakalam, N. Clark, D. Tegazzini. PPSC: H. Rutjes, C.A.A. van Boeckel, N. Smits, E. van Doornmalen, T. W. Lam, M. Bras, C. S. Schofield; J. J. Brem; M. A. McDonough, M. Van der Stelt, F. J. Janssen, P.P. Geurink, H. Ovaa, H. S. Overkleeft, A. C. M. van Esbroeck, M. P. Baggelaar, H. den Dulk. Download PDF.
Patents
US2023192666A1 - Piperazine Indazole Glucocorticoid Receptor Anatagonists (22.06.23) M. Mills, A.W. Phillips, B. Waszkowycz, H.J. Hunt, A. Morrison, A. Pugliese, J. Gillespie, E. Fordyce. View patent.
WO/2021/239743 – IL-17A Modulators (02.12.21) J.P. Martin, J-C. Westermann, O.T. Kern, A.J. Holmes, B.Waszkowycz, A. Morrison, M. Kiczun, M. Al Masri, A. Smith, A. Huxley. View patent.
WO/2021/239745 – IL-17A Modulators (02.12.21) J.P. Martin, J-C. Westermann, O.T. Kern, A.J. Holmes, B.Waszkowycz, A. Morrison, M. Kiczun, M. Al Masri, A. Smith, A. Huxley. View patent.
Compound Management
Maximising Efficient Compound Management by Jennifer Ellis, Biocompare. S. Boucharens, M. Piper (2019). Read more.
Compound Interest. European Biopharmaceutical Review October 2014: 62-65. S. MacKenzie, S. Boucharens (2014).
Outsourcing Sample Management. Management of Chemical and Biological samples for screening application. Edited by Wigglesworth M. and Wood T. WILEY VCH Chapter 18 (ISBN: 978-3-527-32822-2). S. Boucharens, A Warner (2012).
Outsourcing Compound Inventory: Trend or real Benefits. Pharmaceutical Outsourcing November/December 2010. S. Boucharens. Read more.
