QSPR using MOLGEN-QSPR: the example of haloalkane boiling points.

MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR equations (models), and using such models to predict unknown property values. In connection with the molecule generator MOLGEN, MOLGEN-QSPR is able to predict property values for all compounds in a predetermined structure space (inverse QSPR). Some of the features of MOLGEN-QSPR are demonstrated on the example of haloalkane boiling points. The data basis used here is broader than in previous studies, and the models established are both more precise and simpler than those previously reported.