Fragmental Approach in QSPR
Fragmental Approach in QSPR
复制标题
QSPR 中的碎片方法
DOI：
10.1021/ci020010e
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
V. Palyulin
中科院分区：
文献类型：
--
作者：
N. Zefirov;V. Palyulin
考虑了使用碎片描述符构建QSAR/QSPR方程的方法问题，并总结和讨论了该领域的主要成果。如果结构-属性数据集足够大以允许构建统计上显着的模型，则任何拓扑索引都可以用一组碎片描述符替换。考虑了使用分段方法预测有机化合物的保留指数和正常沸点的几个例子。举例说明了使用片段描述符的优点，即 QSAR/QSPR 模型的“透明度”和可解释性。
Methodological problems of using fragmental descriptors for construction of QSAR/QSPR equations are considered, and the main achievements in this field are summarized and discussed. If a structure-property data set is sufficiently large to allow building statistically significant models, then any topological index can be replaced with a set of fragmental descriptors. Several examples of using the fragmental approach for predicting retention indices and the normal boiling points of organic compounds are considered. Advantages of using fragmental descriptors, namely a "transparency" and interpretability of QSAR/QSPR models, are exemplified.