Development of COMBINE score function to improve accuracy of virtual screening
Project/Area Number |
20890261
|
Research Category |
Grant-in-Aid for Young Scientists (Start-up)
|
Allocation Type | Single-year Grants |
Research Field |
Physical pharmacy
|
Research Institution | Kinki University |
Principal Investigator |
NAKAMURA Shinya Kinki University, 薬学部, 助手 (10510109)
|
Project Period (FY) |
2008 – 2010
|
Project Status |
Completed (Fiscal Year 2010)
|
Budget Amount *help |
¥2,535,000 (Direct Cost: ¥1,950,000、Indirect Cost: ¥585,000)
Fiscal Year 2009: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2008: ¥1,365,000 (Direct Cost: ¥1,050,000、Indirect Cost: ¥315,000)
|
Keywords | 構造活性相関 / バーチャルスクリーニング / SBDD / IT創薬 / 計算化学 |
Research Abstract |
To improve accuracy of virtual screening in which candidate medical compounds were searched fast by computer, COMBINE method that is one of the Quantitative Structure-Activity Relationship (QSAR) was applied as the scoring function. As the results of several validations, active compounds were able to be extracted at high throughput. Furthermore, binding mode of the compounds to their target protein could be predicted at the same time.
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Report
(3 results)
Research Products
(6 results)