对生殖毒性的计算洞察:集群,机制分析和预测模型
Huizi Cui1,2, Qizheng He1,2, Wannan Li1,2
1Key Laboratory for Molecular Enzymology and Engineering of Ministry of Education, School of Life Sciences, Jilin University, Changchun 130012, China.
International journal of molecular sciences
|July 27, 2024
概括
这项研究使用了计算方法来预测制药化合物的生殖毒性. 机器学习模型,包括支持矢量机器和深度学习,准确识别有毒分子,帮助药物安全性评估.
科学领域:
- 药理学 药理学是指药理学的学科.
- 毒理学 毒理学 毒理学
- 计算化学的计算化学
背景情况:
- 生殖毒性是药物安全的一个主要问题,影响生育能力和后代的健康.
- 在药物开发的早期确定生殖毒素是至关重要的.
- 传统方法与复杂的生殖毒性机制作斗争.
研究的目的:
- 进行对生殖有毒分子的 in silico 调查.
- 识别和分类表现出生殖毒性的化合物.
- 评估用于预测生殖毒性的计算模型的有效性.
主要方法:
- 物理化学性质的分析,目标预测和途径分析 (KEGG,GO).
- 支持矢量机器 (SVM) 的开发和应用,配有分子描述器.
- 实现一个定制的深度学习模型,利用分子SMILES和图表.
主要成果:
- 确定了三种不同的生殖有毒分子类别:二甲基antoin,Phenol和Dicyclohexyl phthalate.
- SVM模型在预测生殖毒性的准确度达到0.85,而深度学习模型在预测生殖毒性的准确度达到0.88.
- 计算模型在识别复杂的毒性机制方面表现出有效性.
结论:
- 形方法,特别是机器学习,为制药安全性评估提供了强有力的方法.
- 开发的模型提供了一个强大的框架,可以提高对生殖毒性的预测.
- 这项研究强调了计算毒理学在药物开发中的潜力.
更多相关视频
00:05In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
13.9K
17:28Human Pluripotent Stem Cell Based Developmental Toxicity Assays for Chemical Safety Screening and Systems Biology Data Generation
Published on: June 17, 2015
12.6K
相关概念视频
Mutagenicity and Carcinogenicity
1.2K
Mutagenicity and carcinogenicity refer to the ability of drugs to cause genetic defects and induce cancer, respectively. The International Agency for Research on Cancer (IARC) classifies agents into four groups based on their carcinogenic potential. Group 1 agents are known human carcinogens; group 2A agents are probably carcinogenic to humans; group 3 agents lack data to support their role in carcinogenesis; and group 4 includes agents for which data support that they are not likely to be...
1.2K
Mechanistic Models: Compartment Models in Individual and Population Analysis
35
Mechanistic models are utilized in individual analysis using single-source data, but imperfections arise due to data collection errors, preventing perfect prediction of observed data. The mathematical equation involves known values (Xi), observed concentrations (Ci), measurement errors (εi), model parameters (ϕj), and the related function (ƒi) for i number of values. Different least-squares metrics quantify differences between predicted and observed values. The ordinary least...
35
Mouse Models of Cancer Study
5.5K
Mice have long served as models for studying human biology and pathology because of their phylogenetic and physiological similarity with humans. They are also easy to maintain and breed in the laboratory, and hence, many inbred strains are now available for research. Studies on mice have contributed immeasurably to our understanding of cancer biology.
The development of transgenic, knockout, and knock-in mice has led to an exponential increase in their use as model organisms in research,...
The development of transgenic, knockout, and knock-in mice has led to an exponential increase in their use as model organisms in research,...
5.5K
