Estimation of thermodynamic and spatial properties of organic compounds for quantitative molecular design.

Abstract - The ability to be able to estimate relevant molecular properties of a chemical system is critical to the successful use of computer-aided molecular modeling and design (CAMMAD). Schemes are needed in applying fundamental computational tools to derive molecular properties characteristic of the chemical system under investigation. Three such schemes are presented here to quantitatively characterize molecular shape, estimate polymerization stability, and compute the lattice geometries of crystalline polymers. The molecular shape descriptors are shown to be useful in establishing a quantitative structureactivity relationship (QSAR) for enzyme inhibition. The measure of polymerization stability is shown to correlate with the enthalpy of polymerization for some vinyl polymers. The calculated lattice geometries for a series of polymers are in good agreement with observed crystal structures. These three examples of molecular property estimation demonstrate ways in which the methods of CAMMAD can be applied to complex molecular systems.