【摘要】 采用分子描述符主成分分析、药代动力学参数预测和毒性预测等计算机药物分子辅助设计技术对治疗慢性肾脏病补益类和攻逐类中药所含化学分子的药理学性质进行研究。结果表明计算机药物分子辅助设计技术可以全面直观地体现补益类和攻逐类中药所含化学分子的结构差异,并快速筛选出一批类药性良好的先导化合物。更多还原

【Abstract】 Tonifying herbs and evil expeling herbs of traditional Chinese medicine(TCM) for chronic kidney diseases in molecular level were studied by computer aided drug design,including analysis of molecular similarity,predictive ADME simulation and predictive toxic simulation.It was found that this technology could distinguish the structure diversity of compounds from TCM,and screen the lead compounds rapidly.更多还原