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A Comparative Analysis of Public Ligand Databases Based on Molecular Descriptors

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Advances in Bioinformatics and Computational Biology (BSB 2012)

Part of the book series: Lecture Notes in Computer Science ((LNBI,volume 7409))

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Abstract

A wide range of public ligand databases provides currently dozens of millions ligands to users. Consequently, exaustive in silico virtual screening testing with such a high volume of data is particularly expensive. Because of this, there is a demand for the development of new solutions that can reduce the number of testing ligands on their target receptors. Nevertheless, there is no method to reduce effectively that high number in a manageable amount, thus becoming this issue a major challenge of rational drug design. This article presents a comparative analysis among the main public ligand databases by measuring the quality and variations in the values of the molecular descriptors available in each one. It aims to help the development of new methods based on criteria that reduce the set of promising ligands to be tested.

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Author information

Authors and Affiliations

  1. GPIN-LABIO, PPGCC, Pontificia Universidade Catolica do Rio Grande do Sul, Porto Alegre, Brazil

    Ana T. Winck, Christian V. Quevedo, Osmar Norberto de Souza & Duncan D. Ruiz

  2. C3, Centro de Ciencias Computacionais, Universidade Federal do Rio Grande, Rio Grande, Brazil

    Karina S. Machado

Authors
  1. Ana T. Winck
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  2. Christian V. Quevedo
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  3. Karina S. Machado
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  4. Osmar Norberto de Souza
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  5. Duncan D. Ruiz
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Editor information

Editors and Affiliations

  1. Universidade Federal de Pernambuco, Recife, Brazil

    Marcilio C. de Souto

  2. Department of Biological Sciences, University of Maryland/Baltimore County, Baltimore, MD, USA

    Maricel G. Kann

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© 2012 Springer-Verlag Berlin Heidelberg

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Winck, A.T., Quevedo, C.V., Machado, K.S., de Souza, O.N., Ruiz, D.D. (2012). A Comparative Analysis of Public Ligand Databases Based on Molecular Descriptors. In: de Souto, M.C., Kann, M.G. (eds) Advances in Bioinformatics and Computational Biology. BSB 2012. Lecture Notes in Computer Science(), vol 7409. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-31927-3_14

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  • DOI: https://doi.org/10.1007/978-3-642-31927-3_14

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-642-31926-6

  • Online ISBN: 978-3-642-31927-3

  • eBook Packages: Computer ScienceComputer Science (R0)

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