实用计算药剂学——有效的药剂学工具  

Applied Computational Pharmaceutics: an Efficient Pharmaceutical Tool

作　　者：李代禧[1] 栾瀚森[2] 郭柏松 奚泉 王嘉新 王浩[2] 

机构地区：[1]上海理工大学医疗器械与食品学院,上海200093 [2]中国医药工业研究总院药物制剂国家工程研究中心,上海201203 [3]上海东富龙科技股份有限公司注射剂实验室,上海201108

出　　处：《中国医药工业杂志》2017年第12期1673-1684,共12页Chinese Journal of Pharmaceuticals

摘　　要：药剂学特性是药物活性成分和辅料微观结构及其结构特性在宏观范畴的具体反映,只有全面了解体系中各成分的微观结构特性和分子间相互作用关系,及其结构特性和分子间作用关系随温度、压力等外界条件变化的规律,才可能设计出最佳的药物制剂。以计算结构生物学为基础,运用高性能计算技术手段和计算机模拟方法从药剂学设计的需求出发,逐步打破传统药剂学的试错性试验筛选手段,实现药剂学研发从经验模式向理论指导的高效模式的转变。Pharmaceutical characteristics are the macroscopic performance of the microscopic structure and structural properties between the pharmaceutical active ingredients and excipients. When the microscopic structural characteristics, intermolecular interaction and their changes with temperature and pressure in the external conditions are studied comprehensively, it is possible to design the optimal pharmaceutical products. Therefore, according to the formulation design requirements, the high-performance computing techniques and computer simulation methods are used based on computational structural biology. Consequently, the traditional trial-and-error test would be gradually replaced with the high-performance computer simulation combined with experiment. The development pattern carries out the conversion from empirical mode to theoretical guidance mode.

关 键 词：计算机模拟 实用计算药剂学 晶体结构 药物-辅料相互作用 冷冻干燥 溶解度预测 

分 类 号：R94[医药卫生—药剂学] TP31[医药卫生—药学]