What are the main differences between HTVS, SP, and XP docking?
HTVS and SP docking use the same scoring function, but HTVS reduces the number of intermediate conformations throughout the docking funnel, and also reduces the thoroughness of the final torsional refinement and sampling. The docking algorithm itself is essentially the same. XP does more extensive sampling than SP: it starts with SP sampling before beginning its own anchor-and-grow procedure. XP also employs a more sophisticated scoring function that is “harder” than the SP GlideScore, with greater requirements for ligand-receptor shape complementarity. This weeds out false positives that SP lets through. Because XP can penalize ligands that don’t fit well to the particular receptor conformation used, we recommend docking to multiple receptor conformations, if possible.
