2013 Fiscal Year Final Research Report
Development of the protein-ligand docking program using multi-objective optimization and interactive optimization
| Project/Area Number |
23790137
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Drug development chemistry
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| Research Institution | Kanazawa University (2012-2013)
Tohoku Pharmaceutical University (2011) |
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Principal Investigator |
ODA Akifumi 金沢大学, 薬学系, 准教授 (50433511)
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| Project Period (FY) |
2011 – 2013
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| Keywords | インシリコ創薬 / タンパク質－リガンドドッキング / 多目的最適化 / 対話型最適化 / コンセンサススコア |
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| Research Abstract |
In this study, multi-objective optimization was adopted for protein-ligand docking calculations. Multiple scoring functions were simultaneously used, and the Pareto optima were selected as the solutions of docking trials. In addition, the concept of the interactive optimization was also used, because the reduction of the number of the false positives is one of the most important problems in docking calculations. In interactive optimization, false positives were eliminated by using several criterion, such as experimental data and estimated pharmacophore obtained by ligand-based approach. The combination use of multi-objective optimization and interactive optimization was tested for large test set, and was applied for actual drug design trials.
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