应用定量构效关系预测技术控制药物毒性杂质的探讨与展望

Update on Drug Impurity Control:(Q)SAR Prediction for Toxicity

目的全面追踪和探讨目前国际上应用定量构效关系预测药物毒性杂质的前沿技术和发展方向。方法全文检索和查阅近年来有关定量构效关系预测毒性技术的文献和专利,以及对相关软件在使用过程中的总结体会。结果与结论运用已知机理的经验导出法、化合物结构导出法、类似物导出法和无经验参照的统计学方法,可以对未知化合物进行毒性预测。该前沿技术的应用可以大大提高质控水平和效率,提升药品监管能力,并节省实验资源耗费。

Objective To review and discuss the latest development of（Q）SAR prediction for toxicity in drug quality control.Methods The development of（Q）SAR prediction for toxicity control was summarized and investigated by means of literature and patent searching.Results and Conclusion（Q）SAR prediction for toxicity control can be achieved by knowledge-based approaches,structural based methods,analogue-based approaches and unsupervised statistical analyses.The application of these state-of-the-art techniques would improve the level of drug quality control,benefit the drug control authorities,and save the cost on animal tests.