Related Experiment Video
Updated: Aug 8, 2026
Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis
Published on: June 20, 2025
BDT: an easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with
Montserrat Vaqué1, Anna Arola, Carles Aliagas
1Departament 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.
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.
