different steps of the docking procedure.
bonds and unfavorable polar contacts.
chemical fragments. It also allows to filter the molecules for theoccurence of certain fragments to reduce the library size.
ing an accurate energy function including electrostatic solvation based on the generalized Born approach . The electrostaticcomponent of the binding energy is approximated by the sum ofthe following terms: Screened receptor-fragment interaction: intermolecularelectrostatic energy between the fragment and the receptorin the solvent.