Bioactivity analysis based on quantum chemical similarity

Abstract

We are developing a method to suggest functional materials by using the information obtained from electronic -structure calculations.In the present study, weapply a statistical analysis method in order to suggest a new tyrosinase inhibitor. We investigate a correlation between each descriptors about the electronic structure of the tyrosinase inhibitorand inhibitory activity. We performed a multivariate analysis using all descriptors and derived a predictive model of the inhibitory activity. To suggest a new candidate of a tyrosinase inhibitor, we investigate chemicals contained in crops by using a statistical predictive model. Some molecules are predicted to potentially have high activity by the present model, indicating that the present statistical analysis would be effective for predicting inhibitory activity.