The search space in the DockThor program is represented as a grid box, significantly reducing the computational cost of the docking experiments. The configuration of the grid box of each protein-ligand complex was determined automatically based on the co-crystallized ligand: (i) the centre of coordinates was defined as the centre of coordinates of the ligand, (ii) the grid size was defined as the largest axis value of the ligand plus a tolerance of 8 Å on each dimension, (iii) the discretization (i.e., spacing between the points of the grid box) was set to the default value of 0.25 Å except for the cases where the grid size exceeds 24 Å. In such cases, we increased the grid size and the discretization keeping an upper limit of 912,673 points. The DockThor program generates the population of individuals randomly within the grid box using random values for the rotational, translational, and conformational degrees of freedom of the ligand, thus lacking any reference to the initial ligand conformation.