Figure 5.

Overview of rescoring methods coupled to interaction fingerprints (IFP), graph matching (GRIM), and ROCS. (a) In the IFP score Tc denotes the Tanimoto coefficient. (b) In the GRIM score, N_lig is the number of aligned ligand points, N_center stands for the number of aligned centered points, N_prot is the number of aligned protein points, SumCl is the sum of clique weights over all weights, RMSD is the root mean square deviation of the matched cliques, and DiffI stands for the difference between the number of interaction points in the query and the template compound. (c) The ROCS score is based on the Tversky coefficient. Reprinted with permission from Springer Nature [79].