Quantitative Structure–Relaxant Activity Relationship of Benzopyran Derivatives: A GA-PLS-MLR Approach

摘要

Quantitative structure-relaxant activity relationships of 56 benzopyran derivatives were developed and validated on the basis of a linear model using two descriptors. The mean percentage deviation (MPD) of the prediction data set was used as an accuracy criterion and the validity of the developed model was evaluated by correlation coefficient (R) and variance ratio (F) values. The developed model was able to predict the vasorelaxant activity (pEC50) by 6.4 (± 5.2)% MPD value.