A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs)
Fig 1
Binding site modeling approaches for different comparison algorithms.
The binding site of coagulation factor Xa (PDB ID 1f0r, chain A) bound to the nanomolar inhibitor RPR208815 is shown together with a schematic representation of the ways in which binding site features are modeled. The methodologies are connected with the corresponding underlying data structures used for the comparison. Binding site visualizations were generated using UCSF Chimera[60].