Harsa Alexandra M, Harsa Teodora E, Bolboaca Sorana D, Diudea Mircea V
Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, 400028 Cluj, Romania.
Curr Comput Aided Drug Des. 2014;10(2):115-28. doi: 10.2174/1573409910666140410104542.
Quantitative Structure-Activity Relationships based on molecular descriptors calculated with correlation weights within the hypermolecule, considered to mimic the investigated correlational space, was performed on a set of 40 flavonoids (PubChem database). The best models describing log P and LD50 of this set of flavonoids were validated by the leave-one-out procedure, in the external test set and in a new version of prediction by using clusters of similar molecules. The best prediction was provided by the similarity cluster procedure.
基于超分子内用相关权重计算的分子描述符的定量构效关系，被认为可模拟所研究的相关空间，对一组40种黄酮类化合物（PubChem数据库）进行了研究。通过留一法、外部测试集以及使用相似分子簇进行新版本预测，对描述这组黄酮类化合物log P和LD50的最佳模型进行了验证。相似性聚类程序提供了最佳预测。
