The present invention related to computational methods for designing
chemical structures sharing common, useful, functional properties based on
specific combinations of steric configuration and binding affinity. More
particularly the present invention provides a method for producing
computer-simulated receptors which functionally mimic biological
receptors. The simulated receptors are designed to exhibit optimized
selective affinity for known target molecules. Chemical structures are
then generated and evolved to exhibit selective affinity for the simulated
receptors.