ChrgDescCalc.py – nástroj na výpočet nábojových deskriptorů
|Title in English
|ChrgDescCalc.py - tool for calculating charge descriptors
|Year of publication
|MU Faculty or unit
|Charge descriptors are a subset of molecular descriptors [1, 2] that we use in chemoinformatics to predict the activities and physico-chemical properties of molecules. Charge descriptors have the advantage that they use partial atomic charges for their calculation, which describe the distribution of electrons in a molecule and can give us great benefits in describing some important properties. Although there are several quantum mechanical and empirical charge calculation methods, most current descriptor calculation software tools use only simple Gasteiger-Marsili charges. In addition, these software tools offer only a fraction of the available charge descriptors. For this reason, we decided to create software for calculating charge descriptors based on any atomic charges. This tool allows the calculation of 68 different charge descriptors, the definitions of which have been taken from literature . The software is written in Python and allows you to process thousands of common organic molecules in seconds. I would like to present the results of comparing descriptors using quantum mechanical and empirical charges. Furthermore, using selected descriptors, we were able to create quality QSPR models for prediction of significant physico-chemical properties - logP partition coefficient and pKa dissociation constant for phenol molecules.