Allam, Thomas L., Rice, Matthew, Ortega-Roldan, Jose, Unger, Jens, Hailey, Perry, Balderston, Dominick, Hilton, Kira, Keers, Olivia, Naicker, Pinky, Popoola, Precious, and others. (2026) Automation and validation of an NMR spectroscopy-based drug discovery assay. iScience, 29 (7). Article Number 116555. ISSN 2589-0042. (doi:10.1016/j.isci.2026.116555) (KAR id:115859)
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| Official URL: https://doi.org/10.1016/j.isci.2026.116555 |
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Abstract
The trillion-dollar drug development industry depends on high-quality data to guide decision making processes. Many drug candidates work by targeting specific biological sites within disease-causing cells, often entering via passive diffusion through the cell membrane(s). We have previously developed a solution-state 1H NMR spectroscopy assay that calculates comparative membrane adhesion and permeation factors for a drug candidate, aiding the design of effective, selective drugs that demonstrate minimal off-target (side) effects. However, the uptake of this assay into standardized drug development processes is limited because of the lengthy specialist manual workflows required to process the raw spectral data. Herein, we automate and validate the analysis of this assay, outputting high-quality data to remove this limitation, improving data accessibility, increasing assay throughput, experimental reproducibility, and interoperability with other workflows.
| Item Type: | Article |
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| DOI/Identification number: | 10.1016/j.isci.2026.116555 |
| Projects: | 113361 |
| Uncontrolled keywords: | high-throughput, drug development, automation, digitisation, searchable data, drug discovery, pharmaceutical development, NMR spectroscopy, supramolecular chemistry, computationally accessible data |
| Subjects: | Q Science |
| Institutional Unit: | Schools > School of Natural Sciences > Chemistry and Forensic Science |
| Former Institutional Unit: |
There are no former institutional units.
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| Funders: |
UK Health Security Agency (https://ror.org/018h10037)
UK Research and Innovation (https://ror.org/001aqnf71) University of Kent (https://ror.org/00xkeyj56) |
| Depositing User: | Jennifer Hiscock |
| Date Deposited: | 11 Aug 2026 15:03 UTC |
| Last Modified: | 12 Aug 2026 10:33 UTC |
| Resource URI: | https://kar.kent.ac.uk/id/eprint/115859 (The current URI for this page, for reference purposes) |
University of Kent Author Information
Rice, Matthew.
| Creator's ORCID: | |
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| CReDIT Contributor Roles: |
Ortega-Roldan, Jose.
| Creator's ORCID: |
 https://orcid.org/0000-0002-6316-4390
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| CReDIT Contributor Roles: |
Hailey, Perry.
| Creator's ORCID: |
https://orcid.org/0000-0002-8121-9674
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| CReDIT Contributor Roles: |
Balderston, Dominick.
| Creator's ORCID: | |
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| CReDIT Contributor Roles: |
Hilton, Kira.
| Creator's ORCID: |
https://orcid.org/0000-0001-6425-0947
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| CReDIT Contributor Roles: |
Keers, Olivia.
| Creator's ORCID: | |
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| CReDIT Contributor Roles: |
Naicker, Pinky.
| Creator's ORCID: | |
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| CReDIT Contributor Roles: |
Popoola, Precious.
| Creator's ORCID: |
https://orcid.org/0000-0002-3961-3782
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| CReDIT Contributor Roles: |
Stevens, Mackenzie.
| Creator's ORCID: | |
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| CReDIT Contributor Roles: |
White, Lisa-Jane.
| Creator's ORCID: |
https://orcid.org/0000-0001-9492-6143
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| CReDIT Contributor Roles: |
Hiscock, Jennifer R..
| Creator's ORCID: |
https://orcid.org/0000-0002-1406-8802
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| CReDIT Contributor Roles: |
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