Molecular docking with a large number of guests, followed by experimental verification, was used to determine the selectivity of a synthetic host molecule and resulted in a hit rate of 30 % (see schematic outline of procedure). The identification of ligands for a given receptor by means of screening may represent a paradigm shift in supramolecular host–guest chemistry.
|Journal||Angewandte Chemie, International Edition in English|
|Publication status||Published - 2002|
- Dansyl group
- Binding constants