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Bioinformatics Advance Access originally published online on May 23, 2006
Bioinformatics 2006 22(14):1803-1804; doi:10.1093/bioinformatics/btl197
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© The Author 2006. Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oxfordjournals.org

BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock

Montserrat Vaqué 1, Anna Arola 1, Carles Aliagas 2 and Gerard Pujadas 1,*

1 Departament de Bioquímica i Biotecnologia, C/Marcel·lí Domingo s/n Av. Països Catalans, 26 Campus de Sant Pere Sescelades, Universitat Rovira i Virgili, Tarragona 43007, Catalonia, Spain
2 Departament d'Enginyeria Informàtica i Matemàtiques Av. Països Catalans, 26 Campus de Sant Pere Sescelades, Universitat Rovira i Virgili, Tarragona 43007, Catalonia, Spain

*To whom correspondence should be addressed.

Motivation: AutoGrid/AutoDock is one of the most popular software packages for docking, but its automation is not trivial for tasks such as (1) the virtual screening of a library of ligands against a set of possible receptors; (2) the use of receptor flexibility and (3) making a blind-docking experiment with the whole receptor surface. This is an obstacle for research teams in the fields of Chemistry and the Life Sciences who are interested in conducting this kind of experiment but do not have enough programming skills. To overcome these limitations, we have designed BDT, an easy-to-use graphic interface for AutoGrid/AutoDock.

Availability: BDT is available for free, upon request, for non-commercial research.

Supplementary information: http://www.quimica.urv.cat/~pujadas/BDT/

Contact: gerard.pujadas{at}urv.cat

Received on March 27, 2006; revised on May 11, 2006; accepted on May 17, 2006

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