DockThor-VS: A Free Docking Server For Protein-Ligand Virtual Screening using the Supercomputer SDumont

Receptor-ligand molecular docking1–3 is a structure-based approach widely used by the scientific community in Medicinal Chemistry to assist the process of drug discovery, searching for new lead compounds against relevant therapeutic targets with known three-dimensional structures. The DockThor program4, developed by our group GMMSB/LNCC, has obtained promising results in comparative studies with other well-established docking programs for pose prediction of distinct ligand chemical classes and molecular targets. Recently, we developed machine learning-based scoring functions5 with protein-ligand interaction-driven features for predicting binding affinities of protein-ligand complexes. The competitive performance of the DockThor program for binding mode prediction and the accuracy of the affinity functions recently developed, encouraged us to develop the portal DockThor-VS as a free and reliable tool for virtual screening. The DockThor-VS portal (freely available for the scientific community at www.dockthor.lncc.br) utilizes the computational facilities provided by the SINAPAD Brazilian High-performance Platform and the petaflop supercomputer Sdumont.