质谱库智能检索系统对于提升药品质量控制水平的前沿性探索

State of the Art in Drug Quality Control:Intelligence System Based on Mass to Structure Search Engine

目的全面追踪和分析目前国际上质谱库智能检索系统的最新发展方向和科研成果。方法全文检索近年来有关质谱库智能检索系统的文献和专利,以及实地考察国外制药公司药物研发实验室。结果与结论质谱库智能检索系统在临床前活性化合物筛选、未知化合物的结构相似性和成分相似度分类、利用同位素提高分子式识别能力和药品中的毒性杂质控制中都处在研发的热点,有些已经成功运用在了制药企业和国外药品监管机构的质量控制体系中。

Objective To track and review the latest global development of Intelligence system based on mass to structure search engine.Methods The development of automation on mass to structure search engine was searched and investigated by means of recent literature and patents,as well as by visiting the pharmaceutical state-of-the-art R and D laboratories.Results and Conclusion The intelligence system based on mass to structure search engine could be effectively used in the fields of preclinical high-throughput screening,assessing similarity/diversity of unknown chemical structures,isotopic information-combined structural identification,and quality control of toxicological impurities in drug products,part of which have been successfully applied in pharmaceutical industry and regulatory authorities for the drug quality control.