Quantitative systems toxicology: modelling to mechanistically understand and predict drug safety

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Goldring, CE ORCID: 0000-0002-8951-2226, Russomanno, G ORCID: 0000-0002-3378-5524, Pin, C ORCID: 0000-0001-8734-6167, Trairatphisan, P ORCID: 0000-0001-9015-5855, Beattie, KA ORCID: 0000-0002-8579-6321, Fisher, CP, Piñero, J ORCID: 0000-0003-1244-7654, Brennan, RJ, Clausznitzer, D, Copple, IM ORCID: 0000-0003-4101-1913 et al (show 32 more authors) , de Kok, TM ORCID: 0000-0003-2102-3626, Duckworth, CA ORCID: 0000-0001-7971-3561, Furlong, LI, Füzi, B, Gabor, A, Gall, L ORCID: 0000-0002-1805-2357, Hengstler, J ORCID: 0000-0002-1427-5246, Hermjakob, H ORCID: 0000-0001-8479-0262, Hunter, F ORCID: 0000-0001-7160-1880, Jennen, D ORCID: 0000-0002-8618-2487, Koskinen, M ORCID: 0000-0003-2033-051X, Kunnen, SJ ORCID: 0000-0001-9549-1719, Lammens, L, Lobentanzer, S ORCID: 0000-0003-3399-6695, Mohr, M ORCID: 0000-0001-6553-8651, Passini, E ORCID: 0000-0003-0116-6347, Pritchard, DM ORCID: 0000-0001-7971-3561, Malik-Sheriff, RS, Rodríguez, B, Rossman, EI, Saez-Rodríguez, J ORCID: 0000-0002-8552-8976, Schmidt, F ORCID: 0000-0003-0265-0974, Sison-Young, R ORCID: 0000-0002-9616-9438, Soininen, I ORCID: 0000-0002-2428-5245, Turner, S, van de Water, B, van Hasselt, JGC ORCID: 0000-0002-1664-7314, Venezia, F, Willy, JA, Leishman, DJ, Stevens, JL and Laplanche, L ORCID: 0000-0002-6082-9430 (2025) Quantitative systems toxicology: modelling to mechanistically understand and predict drug safety Nature Reviews Drug Discovery. pp. 1-16. ISSN 1474-1776, 1474-1784

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Abstract

Reliable prediction and prevention of adverse drug reactions (ADRs) remains a key challenge in the development of new medicines. Advanced mathematical and computational modelling approaches, which incorporate cutting-edge mechanistic understanding of ADRs in concert with systematically collected data addressing knowledge gaps, are integral components of model-informed drug discovery and development (MID3). These approaches provide a precise, quantitative framework for predicting and mitigating safety risks in the earliest phases of drug development. Here, we highlight recent developments in the burgeoning field of quantitative systems toxicology (QST), including insights into the current state-of-the-art, as well as outcomes from the Innovative Medicines Initiative (IMI) 2 TransQST project. QST models that describe the disruption of cardiovascular, gastrointestinal, hepatic and renal physiological functions following drug exposure are presented, along with recommendations for their application in drug discovery and development.

Item Type:	Article
Uncontrolled Keywords:	3214 Pharmacology and Pharmaceutical Sciences, 31 Biological Sciences, 32 Biomedical and Clinical Sciences, Patient Safety, 5.9 Resources and infrastructure (treatment development), Generic health relevance, 3 Good Health and Well Being
Divisions:	Faculty of Health & Life Sciences Faculty of Health & Life Sciences > Inst. Systems, Molec & Integrative Biology Faculty of Health & Life Sciences > Inst. Systems, Molec & Integrative Biology > Inst. Systems, Molec & Integrative Biology (T&R Staff) Faculty of Health & Life Sciences > Inst. Systems, Molec & Integrative Biology > Molecular & Clinical Cancer Medicine Faculty of Health & Life Sciences > Inst. Systems, Molec & Integrative Biology > Pharmacology & Therapeutics
Depositing User:	Symplectic Admin
Date Deposited:	28 Oct 2025 14:28
Last Modified:	06 Feb 2026 19:05
DOI:	10.1038/s41573-025-01308-z
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3195045
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