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

  • Conference paper
Computational Science and Its Applications – ICCSA 2008 (ICCSA 2008)

Part of the book series: Lecture Notes in Computer Science ((LNTCS,volume 5072))

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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.

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Author information

Authors and Affiliations

  1. Department of Computing and Numerical Analysis, University of Córdoba, Campus de Rabanales, Albert Einstein Building, E-14071, Córdoba, Spain

    Irene Luque Ruiz & Miguel Ángel Gómez-Nieto

Authors
  1. Irene Luque Ruiz
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  2. Miguel Ángel Gómez-Nieto
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Editor information

Osvaldo Gervasi Beniamino Murgante Antonio Laganà David Taniar Youngsong Mun Marina L. Gavrilova

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© 2008 Springer-Verlag Berlin Heidelberg

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Luque Ruiz, I., Gómez-Nieto, M.Á. (2008). A Tool for the Calculation of Molecular Descriptors in the Development of QSAR Models. In: Gervasi, O., Murgante, B., Laganà, A., Taniar, D., Mun, Y., Gavrilova, M.L. (eds) Computational Science and Its Applications – ICCSA 2008. ICCSA 2008. Lecture Notes in Computer Science, vol 5072. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-69839-5_75

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  • DOI: https://doi.org/10.1007/978-3-540-69839-5_75

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-69838-8

  • Online ISBN: 978-3-540-69839-5

  • eBook Packages: Computer ScienceComputer Science (R0)

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