| Budget Amount *help |
¥42,510,000 (Direct Cost: ¥32,700,000、Indirect Cost: ¥9,810,000)
Fiscal Year 2013: ¥10,530,000 (Direct Cost: ¥8,100,000、Indirect Cost: ¥2,430,000)
Fiscal Year 2012: ¥10,530,000 (Direct Cost: ¥8,100,000、Indirect Cost: ¥2,430,000)
Fiscal Year 2011: ¥10,530,000 (Direct Cost: ¥8,100,000、Indirect Cost: ¥2,430,000)
Fiscal Year 2010: ¥10,920,000 (Direct Cost: ¥8,400,000、Indirect Cost: ¥2,520,000)
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| Outline of Final Research Achievements |
In this project, we studied a new approach for design of novel (chemical) structures by combining discrete methods (including graph theory/algorithms) and kernel methods. We developed algorithms for (i) enumerating tree-like chemical structures, (ii) enumerating tree-like chemical structures with benzene rings, (iii) enumerating tree-like chemical structures each having one additional ring, all from given upper and lower bounds of a feature vector consisting of frequency of labeled paths. Some of these algorithms were implemented in a significantly updated web server, EnuMol Version 2. We also analyzed computational complexity of a chemical structure comparison problem.
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