A Tool for the Calculation of Molecular Descriptors in the Development of QSAR Models

摘要

Molecular descriptors are used in QSAR applications for the development of theoretical model for the prediction of activity of chemicals compounds. In this paper we describe a fully Java developed environment devoted to the calculation of molecular descriptors. This tool allows the management of chemical compounds large databases and the calculation of around 200 molecular descriptors. Users, in a windows based tool, can manage different chemicals databases, select the desired molecular descriptors to be calculated and obtain the results in a graphic and tabular mode, analyzing and storing the results for the building of QSAR models. The tool uses a free Java library (MDC) of molecular descriptors also described in this paper.