发明名称 |
METHOD FOR AFFINITY SCORING OF PEPTIDE/PROTEIN COMPLEXES |
摘要 |
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. |
申请公布号 |
EP1759323(A2) |
申请公布日期 |
2007.03.07 |
申请号 |
EP20050738996 |
申请日期 |
2005.04.21 |
申请人 |
ALGONOMICS N.V. |
发明人 |
DESMET, JOHAN;MEERSSEMAN, GEERT;BOUTONNET, NATHALIE;PLETINCKX, JURGEN;DE CLERCQ, KRISTA;LASTERS, IGNACE |
分类号 |
G06F19/00;G06F19/16;G06F19/18 |
主分类号 |
G06F19/00 |
代理机构 |
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代理人 |
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主权项 |
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地址 |
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