在准 SMILES 中考虑局部对称性片段是否能提高 QSAR 模型对蝌蚪毒性的预测潜力？
IF 3.2
4区 医学
Q1 Pharmacology, Toxicology and Pharmaceutics
引用次数: 0
摘要
对蝌蚪的毒性模型是根据特殊描述符（相关权重、分子特征和实验条件的总和）作为单一参数建立的。这种信息...本文章由计算机程序翻译，如有差异，请以英文原文为准。
Does the accounting of the local symmetry fragments in quasi-SMILES improve the predictive potential of the QSAR models of toxicity towards tadpoles?
Models of toxicity to tadpoles have been developed as single parameters based on special descriptors which are sums of correlation weights, molecular features, and experimental conditions. This inf...
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来源期刊
CiteScore
6.60
自引率
3.10%
发文量
66
审稿时长
6-12 weeks
期刊介绍：
Toxicology Mechanisms and Methods is a peer-reviewed journal whose aim is twofold. Firstly, the journal contains original research on subjects dealing with the mechanisms by which foreign chemicals cause toxic tissue injury. Chemical substances of interest include industrial compounds, environmental pollutants, hazardous wastes, drugs, pesticides, and chemical warfare agents. The scope of the journal spans from molecular and cellular mechanisms of action to the consideration of mechanistic evidence in establishing regulatory policy.
Secondly, the journal addresses aspects of the development, validation, and application of new and existing laboratory methods, techniques, and equipment. A variety of research methods are discussed, including:
In vivo studies with standard and alternative species
In vitro studies and alternative methodologies
Molecular, biochemical, and cellular techniques
Pharmacokinetics and pharmacodynamics
Mathematical modeling and computer programs
Forensic analyses
Risk assessment
Data collection and analysis.
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