Using chemical and biological data to predict drug toxicity.
Cell painting
Chemical structure
Chemoinformatics
Gene expression
Machine learning
Toxicity prediction
Journal
SLAS discovery : advancing life sciences R & D
ISSN: 2472-5560
Titre abrégé: SLAS Discov
Pays: United States
ID NLM: 101697563
Informations de publication
Date de publication:
04 2023
04 2023
Historique:
received:
30
10
2022
revised:
19
12
2022
accepted:
31
12
2022
medline:
25
4
2023
pubmed:
14
1
2023
entrez:
13
1
2023
Statut:
ppublish
Résumé
Various sources of information can be used to better understand and predict compound activity and safety-related endpoints, including biological data such as gene expression and cell morphology. In this review, we first introduce types of chemical, in vitro and in vivo information that can be used to describe compounds and adverse effects. We then explore how compound descriptors based on chemical structure or biological perturbation response can be used to predict safety-related endpoints, and how especially biological data can help us to better understand adverse effects mechanistically. Overall, the described applications demonstrate how large-scale biological information presents new opportunities to anticipate and understand the biological effects of compounds, and how this can support predictive toxicology and drug discovery projects.
Identifiants
pubmed: 36639032
pii: S2472-5552(22)13714-7
doi: 10.1016/j.slasd.2022.12.003
pii:
doi:
Types de publication
Journal Article
Review
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
53-64Informations de copyright
Copyright © 2023 The Authors. Published by Elsevier Inc. All rights reserved.
Déclaration de conflit d'intérêts
Declaration of Competing Interest The authors declare the following financial interests/personal relationships which may be considered as potential competing interests: Anika Liu reports financial support was provided by GlaxoSmithKline. Srijit Seal reports financial support was provided by Cambridge Commonwealth, European and International Trust, Boak Student Support Fund (Clare Hall), Jawaharlal Nehru Memorial Fund, Allen, Meek and Read Fund, and Trinity Henry Barlow (Trinity College). Srijit Seal reports financial support was provided by Cambridge Centre for Data Driven Discovery and Accelerate Programme for Scientific Discovery made possible by a donation from Schmidt Futures. Hongbin Yang reports financial support was provided by Cambridge Alliance on Medicines Safety (CAMS). Anika Liu reports a relationship with Boehringer Ingelheim Pharma GmbH & Co. KG that includes: employment. Andreas Bender reports a relationship with Healx Ltd that includes: equity or stocks. Andreas Bender reports a relationship with PharmEnable Ltd that includes: equity or stocks. Andreas Bender reports a relationship with Pangea Botanica that includes: employment. Srijit Seal reports a relationship with AbsoluteAI Ltd that includes: employment.