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

  • Authors:

  • Montserrat Vaqué;Anna Arola;Carles Aliagas;Gerard Pujadas

  • Affiliations:

  • 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, Catal ...;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, Catal ...;Departament d'Enginyeria Informàtica i Matemàtiques Av. Països Catalans, 26 Campus de Sant Pere Sescelades, Universitat Rovira i Virgili, Tarragona 43007, Catalonia, Spain;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, Catal ...

  • Venue:
  • Bioinformatics
  • Year:
  • 2006

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Abstract

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@urv.cat