title: "In situ cross-docking" to simultaneously address multiple targets.
abstract: 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.
authors.affiliation: Department of Pharmaceutical Chemistry, University of Marburg, Marbacher Weg 6, D-35032 Marburg, Germany. sotriffer@staff.uni-marburg.de
authors.forename: Christoph A
authors.initials: CA
authors.lastname: Sotriffer
authors.forename: Ingo
authors.initials: I
authors.lastname: Dramburg
mesh_terms: D000465:Algorithms; D001665:Binding Sites; D003198:Computer Simulation; D008024:Ligands; D008958:Models, Molecular; D011487:Protein Conformation; D011506:Proteins / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D008024:Ligands; D011506:Proteins