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RATIONALLY DESIGNED SELECTIVE BINDING POLYMERS

  • US 20100009859A1
  • Filed: 12/21/2005
  • Published: 01/14/2010
  • Est. Priority Date: 12/21/2004
  • Status: Abandoned Application
First Claim
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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.

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