title: Prediction of framework-guest systems using molecular docking.
abstract: Established methods for docking ligands into protein binding sites are used in a different way--docking guest molecules into crystalline channel-based host systems. This work shows that the principles of docking can be successfully applied to the crystal engineering problem of predicting host-guest systems.
authors.affiliation: Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, UK CB2 1EZ.
authors.forename: Oliver
authors.initials: O
authors.lastname: Korb
authors.forename: Peter A
authors.initials: PA
authors.lastname: Wood