Using chemical and biological data to predict drug toxicity

IF 2.7 4区生物学 Q2 BIOCHEMICAL RESEARCH METHODS SLAS Discovery Pub Date : 2023-04-01 DOI:10.1016/j.slasd.2022.12.003

Anika Liu , Srijit Seal , Hongbin Yang , Andreas Bender

引用次数: 8

Abstract

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.

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利用化学和生物数据预测药物毒性

各种信息来源可用于更好地了解和预测化合物活性和安全性相关终点，包括基因表达和细胞形态等生物学数据。在这篇综述中，我们首先介绍了可用于描述化合物和不良反应的化学、体外和体内信息的类型。然后，我们探索了如何使用基于化学结构或生物扰动反应的化合物描述符来预测安全性相关终点，以及特别是生物数据如何帮助我们更好地从机制上理解不良影响。总的来说，所描述的应用证明了大规模生物信息如何为预测和理解化合物的生物效应提供新的机会，以及这如何支持预测毒理学和药物发现项目。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

SLAS Discovery Chemistry-Analytical Chemistry

CiteScore

7.00

自引率

3.20%

发文量

审稿时长

39 days

期刊介绍： Advancing Life Sciences R&D: SLAS Discovery reports how scientists develop and utilize novel technologies and/or approaches to provide and characterize chemical and biological tools to understand and treat human disease. SLAS Discovery is a peer-reviewed journal that publishes scientific reports that enable and improve target validation, evaluate current drug discovery technologies, provide novel research tools, and incorporate research approaches that enhance depth of knowledge and drug discovery success. SLAS Discovery emphasizes scientific and technical advances in target identification/validation (including chemical probes, RNA silencing, gene editing technologies); biomarker discovery; assay development; virtual, medium- or high-throughput screening (biochemical and biological, biophysical, phenotypic, toxicological, ADME); lead generation/optimization; chemical biology; and informatics (data analysis, image analysis, statistics, bio- and chemo-informatics). Review articles on target biology, new paradigms in drug discovery and advances in drug discovery technologies. SLAS Discovery is of particular interest to those involved in analytical chemistry, applied microbiology, automation, biochemistry, bioengineering, biomedical optics, biotechnology, bioinformatics, cell biology, DNA science and technology, genetics, information technology, medicinal chemistry, molecular biology, natural products chemistry, organic chemistry, pharmacology, spectroscopy, and toxicology. SLAS Discovery is a member of the Committee on Publication Ethics (COPE) and was published previously (1996-2016) as the Journal of Biomolecular Screening (JBS).