“In Situ Cross-Docking” To Simultaneously Address Multiple Targets
journal contributionposted on 05.05.2005 by Christoph A. Sotriffer, Ingo Dramburg
Any type of content formally published in an academic journal, usually following a peer-review process.
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.