COMPUTERGRAPHIK FÜR MOLEKÜLENTWURF

摘要

The present invention relates to the identification of substances with certain molecular characteristics, in particular electrostatic potential or ionization energy from selected molecules with supposed desirable properties such as a pharmaceutical activity. Quantum chemical methods such as ab-initio calculations are applied in order to produce approximate wave functions for the molecules. A repeating algorithm can be used to form the wave function and to calculate the equidistant grid points defining the surface of the molecule as an envelope of constant or near constant electron density. Three dimensional graphics of the surface can be used to illustrate these calculated properties. Guided by these graphics the molecule that in the best way corresponds to the desired properties is selected for chemical synthesis.