发明名称 |
DIRECTED PROTEIN DOCKING ALGORITHM |
摘要 |
The instant invention provides methods and computational tools for designing interaction between molecules based on their three-dimensional atomic coordinates. In a preferred embodiment, the method can be used to design protein-protein interactions based on their three-dimensional structure. In one embodiment, the method of the instant invention includes a first step of docking interacting molecules based on their surface geometric fit by quantitative correlation techniques, followed by a second step of optimizing the resulting interacting surface by altering interface side-chains, such that the interfacial side-chains are repacked in a manner analogous to the cores of well-folded proteins. The method can be used in numerous applications, including redesigning interaction interfaces between known protein-protein, protein-polynucleotide, protein-carbohydrates (such as polysaccharide), protein-lipid (or steroid), enzyme-inhibitor, or antibody-target epitope pairs, or rational design of more potent drug molecules. |
申请公布号 |
WO03087310(A2) |
申请公布日期 |
2003.10.23 |
申请号 |
WO2003US10535 |
申请日期 |
2003.04.04 |
申请人 |
CALIFORNIA INSTITUTE OF TECHNOLOGY;LOVE, JOHN, J.;MAYO, STEPHEN, L. |
发明人 |
LOVE, JOHN, J.;MAYO, STEPHEN, L. |
分类号 |
G01N33/68;G06F19/16;G06F19/18 |
主分类号 |
G01N33/68 |
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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