Multiple protein structures can be addressed simultaneously in a single docking calculation with “in situ cross-docking“. For ligands that interact with the flexible protein aldose reductase, the approach is able to identify the correct protein conformer and reproduce the experimental binding mode. Ligands that inhibit two closely related enzymes with different Ki values can be investigated as well.
No takes yet. Share an insight, caveat, or question.
Zentgraf et al. (2006) studied this question.
Synapse has enriched 5 closely related papers on similar clinical questions. Consider them for comparative context: