Computational method for designing chemical structures sharing common functional characteristics based on specific combinations of steric configuration and binding affinity particularly making receptors for known target molecules

摘要

The application relates 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.