2012 Fiscal Year Final Research Report
A searching method for interacting chemical compounds for target proteins using 3D structures of compound-protein complexes
| Project/Area Number |
22500274
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Bioinformatics/Life informatics
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| Research Institution | Osaka University (2011-2012)
Nara Institute of Science and Technology (2010) |
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Principal Investigator |
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| Project Period (FY) |
2010 – 2012
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| Keywords | バイオインフォマティクス / 構造バイオインフォマティクス |
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| Research Abstract |
We developed the program kcombu to calculate one-to-one atomic correspondences from 2D structures of chemical compounds. The method is based on the classical concept, maximum common substructure (MCS). Our method employs the fast heuristic “build-up” algorithm, and calculates topologoically-constrained disconnected MCS (TD-MCS) in addition to conventional connected and disconnected MCS. Based on this program, we developed a template-based structural prediction method of chemical compounds. We also researched common and specific 3D features of chemical compounds, which bind to proteins of the same family.
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