The non-grid technique for modeling 3D QSAR using self-organizing neural network (SOM) and PLS analysis: application to steroids and colchicinoids.


A novel method for modeling 3D QSAR has been developed. The method involves a multiple training of a series of self-organizing networks (SOM). The obtained networks have been used for processing the data of one reference molecule. A scheme for the analysis of such data with the PLS analysis has been proposed and tested using the steroids data with… (More)