Subject area	Computational Chemistry
More specific subject area	Quantitative Structure-Activity Relationship (QSAR) modelling
Type of data	Equation, tables, graphs
How data was acquired	In silico analysis and statistical modelling
Data format	Analysed
Experimental factors	Multivariate Linear-QSAR models for predicting the induced/inhibitory activities of the flavonoids were created. Molecular descriptors were initially used as independent variables and a dependent variable was expressed as pFAR; −log(fluorescence activity ratio).
Experimental features	The molecular descriptors and pFAR values were used in multiple linear regression (MLR) analysis by stepwise regression calculation to generate the model. The entire dataset consisted of 23 bioflavonoids was used as a training set.
Data source location	Laboratory for Molecular Design and Simulation (LMDS), Department of Pharmaceutical Sciences, Faculty of Pharmacy, Chiang Mai University, Chiang Mai, Thailand
Data accessibility	The data is with this article.