MOLECULAR-SURFACE COMPARISON - APPLICATION TO DRUG DESIGN

An interactive system for the display and manipulation of molecular su rface properties is presented. The property at the molecular surface i s mapped onto the sphere by gnomonic projection. This representation a llows direct comparison of the surface properties of pairs of molecule s. The system allows the user to explore the similarities between a pa ir of molecules in an interactive manner, and provides extensive visua l (color-coded field and field difference maps) and numerical (rms dif ference value) aids to complement the user's chemical intuition. Examp les of the use of the system to study beta-lactam compounds and phosph odiesterase inhibitors are presented.