“In Situ Cross-Docking” To Simultaneously Address Multiple Targets

In standard docking, every target structure requires separate docking calculations. To overcome this limitation, an approach is presented by which multiple proteins can be addressed simultaneously in a single docking run. This "in situ cross-docking" is built on a grid-based docking method and follows the idea that grids calculated for single binding sites may be joined to one common grid. Docking then allows for a direct selection of the optimal target by the ligand being docked. The approach is technically feasible and can lead to significant time savings over conventional cross-docking.