What is the difference between GlideScore and Emodel, and which should I use for ranking poses?
GlideScore is an empirical scoring function with many terms, including force field (electrostatic, van der Waals) contributions and terms rewarding or penalizing interactions known to influence ligand binding. It has been optimized for docking accuracy, database enrichment, and binding affinity prediction. GlideScore should be used to rank poses of different ligands, for example in virtual screening. While the XP GlideScore shares many terms with the SP and HTVS GlideScore, they do have significant differences and have been optimized separately; as a result, these two GlideScores cannot be compared directly. Emodel has a more significant weighting of the force field components (electrostatic and van der Waals energies), which makes it well-suited for comparing conformers, but much less so for comparing chemically-distinct species. Therefore, Glide uses Emodel to pick the “best” pose of a ligand (pose selection), and then ranks these best poses against one another with GlideScore. For G
