A computer software package of drug design is being developed utilizing both classical and new innovations in quantitative structure activity relationships (QSAR). This package is being designed to be practical, user-friendly, and compatible with the Pomona College Medchem QSAR software. A new treatment of solute-solvent hydrogen-bonding has widely extended the applicability of the methodology to many biomolecular structures. The completion of further critically focused experimental studies promises to provide the results needed to make QSAR predictions for any target structure within seconds. Furthermore, specific processes are incorporated for treating the change in environment of a pharmaceutical structure from one of non-directional solvation by water or blood plasma to one of a specific geometrically constrained enzymatic or other acceptor site.
