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

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

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.

Gerard Pujadas | Anna Arola-Arnal | Carles Aliagas | Montserrat Vaqué

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