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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。
The main pharmacokinetic properties of chemical molecules in chronic kidney disease tonic category and traditional Chinese medicine were investigated by using computer-aided molecular-assisted design (PCA), such as principal component analysis of molecular descriptors, prediction of pharmacokinetic parameters and toxicity prediction. The results showed that the computer-aided drug-assisted molecular design technique can comprehensively and intuitively reflect the structural differences of the chemical molecules contained in the classes of Chinese herbal medicines and replenish them, and quickly screen a batch of lead compounds with good drug-resistance.