探讨定量构效关系模型在药物及其杂质毒性预测方面的应用

随着定量构效关系（QSAR）模型从二维至多维的不断发展，它被越来越广泛地应用于各个领域，同时也为药品的监管提供了新的参考方案。QSAR模型对于杂质的毒性预测可应用于药品的研发和质量控制过程，有利于控制药品的安全风险，缩减企业的研发成本。QSAR模型的应用程序也在不断优化，以确保QSAR模型可以不断地适用于新药及未知杂质的毒性研究。本文从QSAR模型的建模基础及发展历程出发，对近年来该模型在药物及其杂质毒性预测方面的应用研究报道进行了归纳总结。

Discussion on Application of Quantitative Structure-Activity Relationship Model in Toxicity Prediction of Drugs and Their Impurities

With the quantitative structure-activity relationship (QSAR) model develops from two-dimensional to multi-dimensional, it has been widely used in various fields and it also has provided a new reference scheme for regulation of drugs. The toxicity prediction of impurities by QSAR model can be applied in the R&D and quality control processes of drugs, which is beneficial for controlling the safety risks of drugs and reducing the R&D costs of enterprises. The application programs of the QSAR model have also been continuously optimized to ensure that the QSAR model is continually applicable to toxicity prediction of new drugs and unknown impurities. Based on the modeling basis and development of the QSAR model, this paper summarizes the application researches reporting on the toxicity prediction of drugs and their impurities in recent years.