【摘要】 运用计算机方法对中药有效成分化合物的数据库进行化学空间分析,对一些特征描述符的分布进行了描述,同时采用主成分分析方法将多维化学空间映射到二维空间以得到更直观的图像。结果表明,中草药有效成分共有良好的多样性,既有类药性质,也是天然产物化合物的一个特殊的子集,对进一步的研究工作有重要意义。更多还原

【Abstract】 Computational methods were performed to analyze chemical space of effective components of Chinese herbs. Some descriptor distributions were described and principal component analysis (PC A) were performed to map these multiple descriptor values into a 2D plane. Results show that the effective components of Chinese herbs have good diversity. These effective components have drug-like properties and composite a special subset of natural products. These results will benefit to further research.更多还原