Patent ID: 8086415

Claim:
A process for computer aided rational molecular design of a molecularly imprinted polymer, comprising: with the aid of a computer in each of the following steps: establishing a virtual library of molecular models of functional monomers each having a polymerizable group and a functional group, wherein the functional group is capable of interacting with a template molecule; designing a molecular model of the template molecule by a computer facilitated molecular mechanical method; screening the virtual library of molecular models of functional monomers according to a binding score, wherein the binding score of each molecular model of the functional monomers is determined between the molecular model of the functional monomer and the molecular model of the template molecule, to identify a group A of monomers which have the highest binding scores to the molecular model of the template molecule; simulating, by molecular mechanics, a prearrangement of the group A of monomers with the molecular model of the template molecule to determine the number of the monomers of the group A of functional monomers and position of the monomers of the group A of functional monomers around the template molecule; indicating a synthesis composition to make the molecularly imprinted polymer by the identity of the functional monomers of the group of monomers A and the quantity of the functional monomers of the group of monomers A; and synthesizing the molecularly imprinted polymer by polymerizing the synthesis composition.