Systems biological framework for developing molecular descriptors connectivity maps.

<p>The framework consists of five major components: (i) compilation and curation of data sets, (ii) generation of descriptors (iii) multivariate analysis (iv) machine learning and (v) statistical analysis. The first component takes the inputs from literature and outputs the curated data sets. The second component takes the input from the curated data sets and generates molecular descriptors using E-dragon software. In the third component, HIA and caco-2 permeability data sets were subjected to multivariate analysis to obtain the most contributing descriptors involved in classification of groups against each data set. In the fourth component, the contributing descriptors were subjected to machine learning approach to determine the predictive accuracy of the models. The final statistical component was generated for the descriptors associated between data sets showing the interdependence between the descriptors.