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Bioinformatics Advance Access first published online on October 22, 2007
This version published online on October 25, 2007
Bioinformatics, doi:10.1093/bioinformatics/btm516
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© The Author (2007). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oxfordjournals.org

NAPROC-13: A Database for the dereplication of natural product mixtures in bioassay-guided protocols

José Luis López-Pérez 1,*, Roberto Therón 2,{dagger}, Esther del Olmo 1 and David Díaz 2

Departamento de Química Farmacéutica, Facultad de Farmacia, Campus M. Unamuno, 37007 Salamanca (Spain).
Departamento de Informática y Automática, Facultad de Ciencias, Universidad de Salamanca.

*To whom correspondence should be addressed. José Luis López-Pérez, E-mail: lopez{at}usal.es


  Abstract

Motivation: Although natural products represent a reservoir of molecular diversity, the process of isolating and identifying active compounds is a bottleneck in drug discovery programs. The rapid isolation and identification of the bioactive component(s) of natural product mixtures during the bioassay-guided fractionation have become crucial factors in the competition with chemical compound libraries and combinatorial synthetic efforts. In this respect, the use of spectral databases in identification processes is indispensable.

Results: We have developed a database containing 13C spectral information of over 6000 natural compounds which allows for fast identifications of known compounds present in the crude extracts and provides insight into the structural elucidation of unknown compounds.

Availability: http://c13.usal.es

Contact: lopez{at}usal.es

Associate Editor: Dr. Jonathan Wren

{dagger}The first two authors should be regarded as joint First Authors

Received on August 5, 2007; revised on October 2, 2007; accepted on October 8, 2007

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