MOLGEN-QSPR

A new software package, MOLGEN-QSPR, for the exploration of quantitative structure property relationships is introduced. The input of MOLGEN-QSPR is a set of chemical compounds given as molecular graphs together with values for a continuous target variable representing the physicochemical properties under consideration. The QSPR search consists of three principle steps: structure preprocessing, descriptor computation, regression analysis. Property values can be input from tabulator separated ASCII tables as written by EXCEL or added manually in the program’s graphical interface. Currently, MOLGEN-QSPR provides 705 built-in descriptors of various types.

Keywords for this software

Anything in here will be replaced on browsers that support the canvas element