MODELING PROTEIN-LIGAND COMPLEXES

Increasing the rate at which new biologically active compounds are fou nd is a major goal in pharmaceutical chemistry. Recently, several comp utational methods have been proposed with this intent. For some time, algorithms have been used to direct ligand evolution on the basis of c omplementarity to the three-dimensional structure of a selected protei n. Current research focuses on enhancements to methods for searching c hemical databases, proposing sensible modifications to known active co mpounds, and construction of novel ligands from theoretical principles .