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

Authors:
Irene Luque Ruiz;Miguel Ángel Gómez-Nieto
Affiliations:
Department of Computing and Numerical Analysis, University of Córdoba, Córdoba, Spain E-14071;Department of Computing and Numerical Analysis, University of Córdoba, Córdoba, Spain E-14071
Venue:
ICCSA '08 Proceeding sof the international conference on Computational Science and Its Applications, Part I
Year:
2008

Citing 2
Cited 0

Handbook of Chemometrics and Qualimetrics

Handbook of Chemometrics and Qualimetrics
Unified Modeling Language User Guide, The (2nd Edition) (Addison-Wesley Object Technology Series)

Unified Modeling Language User Guide, The (2nd Edition) (Addison-Wesley Object Technology Series)

Quantified Score

Hi-index	0.00

Visualization

Abstract

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.