The patent badge is an abbreviated version of the USPTO patent document. The patent badge does contain a link to the full patent document.
The patent badge is an abbreviated version of the USPTO patent document. The patent badge covers the following: Patent number, Date patent was issued, Date patent was filed, Title of the patent, Applicant, Inventor, Assignee, Attorney firm, Primary examiner, Assistant examiner, CPCs, and Abstract. The patent badge does contain a link to the full patent document (in Adobe Acrobat format, aka pdf). To download or print any patent click here.
Patent No.:
Date of Patent:
Sep. 17, 2013
Filed:
Oct. 11, 2011
Johan Desmet, Kortrijk, BE;
Geert Meersseman, Brussels, BE;
Nathalie Boutonnet, Rhode St. Genese, BE;
Jurgen Pletinckx, Deinze, BE;
Krista DE Clercq, Bavikhove, BE;
Ignace Lasters, Antwerp, BE;
Johan Desmet, Kortrijk, BE;
Geert Meersseman, Brussels, BE;
Nathalie Boutonnet, Rhode St. Genese, BE;
Jurgen Pletinckx, Deinze, BE;
Krista De Clercq, Bavikhove, BE;
Ignace Lasters, Antwerp, BE;
Lonza Biologics PLC, Slough, GB;
Abstract
The present invention is related to a quantitative structure-based affinity scoring method for peptide/protein complexes. More specifically, the present invention comprises a method that operates on the basis of a highly specific force field function (e.g. CHARMM) that is applied to all-atom structural representations of peptide/receptor complexes. Peptide side-chain contributions to total affinity are scored after detailed rotameric sampling followed by controlled energy refinement. The method of the invention further comprises a de novo approach to estimate dehydration energies from the simulation of individual amino acids in a solvent box filled with explicit water molecules and applying the same force field function as used to evaluate peptide/receptor complex interactions.