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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 …