Multiple quantitative structure–pungency correlations of capsaicinoids

Kexian Chen,Ling Feng,Shuyi Feng, Yuhua Yan,Zhen Ge,Zuguang Li,Zhongxiu Chen

Food Chemistry（2019）

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摘要

•QSPR models were established for the pungency prediction of capsaicinoids.•All models were statistically significant with strong predictive capacities.•The elementary structural requirements for their pungent perception were revealed.•The pungency and ADME&T properties of newly designed capsaicinoids were predicted.

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关键词

ADMET,QSPR,SHU,logS,TRPV1,TRPA1,QSAR,SD,MLR,AlogP,LUMO,HOMO,CIC,RMSE,SOR F-value,RMSD,RMSE

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