3D Tanimoto Combo. We calculated 3D Tanimoto combo using the FastROCS toolkit (v.2021.1.1) from OpenEye. The 3D Tanimoto combo score takes into account both volume (shape) and pharmacophore (color) overlap between two molecules to produce an aggregated similarity score. Both the shape and the color scores range from 0 to 1, so the 3D Tanimoto combo has a maximum value of 2.