Quantitative structure-activity relationship modeling of triaminotriazine drugs based on Heuristic Method

A quantitative structure-activity relationship was developed by the Heuristic Method (HM) to study a series of triaminotriazine drugs. Five classes' descriptors were calculated by the software CODESSA in this study. HM was used both for pre-selecting molecular descriptors and for developing the linear model. The in vitro cell growth inhibition activity of triaminotriazine drugs toward HT-29, a Colorectal Cancer (CRC) cell line, was correlated with five descriptors, with a squared correlation coefficient (R-2) of 0.8780 and squared cross-validated correlation coefficient (R-2) of 0.8199, respectively. The stability and validity of the model were evaluated by validation. This paper provided a way to predict the in vitro cell growth inhibition activity of triaminotriazine drugs toward HT-29 from their structures alone and gave some insight into structural features related to triaminotriazine drugs.