RATIONALLY DESIGNED SELECTIVE BINDING POLYMERS
First Claim
Patent Images
1. A procedure for computer aided rational molecular design, comprising:
- (a) establishing a virtual library of functional monomers with the aid of a computer;
(b) designing a molecular model of a target molecule by a computer facilitated molecular mechanical method;
(c) screening said virtual library of functional monomers to provide data indicating the strength with which each monomer can bond to the target molecule;
(d) designing a molecular model of a non-target molecule by a computer facilitated molecular mechanical method;
(e) screening said virtual library of functional monomers to provide data indicating the strength with which each monomer can bond to the non-target molecule; and
(f) comparing the data from steps (c) and (e) and selecting one or more monomers indicated to bind more strongly to the target molecule than to the non-target molecule, or vice versa.
1 Assignment
0 Petitions
Accused Products
Abstract
A polymer able to bind a target compound selectively is designed by producing a virtual library of polymerisable monomers, and molecular models of the target compound and one or more potential interferents. The library is screened to identify monomers with substantial differences in strengths of binding to (a) target and (b) interferent. Monomers favouring the target may be used to produce polymers for selectively binding the target, for use in separation or analytical processes.
-
Citations
10 Claims
-
1. A procedure for computer aided rational molecular design, comprising:
-
(a) establishing a virtual library of functional monomers with the aid of a computer; (b) designing a molecular model of a target molecule by a computer facilitated molecular mechanical method; (c) screening said virtual library of functional monomers to provide data indicating the strength with which each monomer can bond to the target molecule; (d) designing a molecular model of a non-target molecule by a computer facilitated molecular mechanical method; (e) screening said virtual library of functional monomers to provide data indicating the strength with which each monomer can bond to the non-target molecule; and (f) comparing the data from steps (c) and (e) and selecting one or more monomers indicated to bind more strongly to the target molecule than to the non-target molecule, or vice versa. - View Dependent Claims (2, 3, 4, 5, 6, 7, 8, 9, 10)
-
Specification