Structure-based virtual screening (SBVS) is a computational approach used in early-stages of drug discovery campaigns to search within compound libraries for new bioactive molecules targeting a specific protein drug target. This approach takes advantage of the available 3D structural information of the biological target (obtained from X-ray, NMR, etc.), to dock a series of different chemical compounds at its binding site, and select a small subset of chemical entities based on predicted binding scores for further biological evaluation (Maia et al. 2020). Currently, Autodock 4 (ADT4) (Morris et al. 2009) and Autodock Vina (VINA) (Trott and Olson 2010), are two of the most widely used free computer softwares in SBVS campaigns. Although these softwares were developed in the same laboratory, they use different approaches and algorithms to perform the 3D conformational search of the protein-ligand complex and its binding scoring. (Sample)