RESEARCH ARTICLE Open Access Applying DEKOIS 2.0 in st

Full list of author information is available at the end of the articleBackground Virtual screening (VS) is a widely applied method in drug discovery that is used to predict novel bioactives from large chemical libraries [1–4]. In the last decade a multitude of successful VS applications have been re-ported [5–9]. In early-stage drug discovery especially structure-based virtual screening (SBVS) has been fre-quently used to identify new hits [10–14]. SBVS requires structures of target binding sites to predict potential in-teractions with ligand molecules. One of the most fre-quently used SBVS methods is molecular docking, which is used for docking molecules into the binding pocket to predict and score energetically favorable ligand bindin