| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2019: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2018: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
Fiscal Year 2017: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Outline of Final Research Achievements |
Inter Fragment Interaction Energy (IFIE) is a useful piece of information provided by the FMO method, which shows which residues and substrates (e.g. pharmaceuticals) are interacting in an important way. Linear regression with the pIC50 of the drug substance gives the importance of the residue as a regression coefficient. However, the introduction of chemical descriptors is necessary to correct the tendency of FMOs to overestimate the entropy term and move away from electrostatic interactions. In this task, the chemical space (chemical descriptors) and the bioactive space (IFIE) were regressed separately by PLS regression and further mapped into 2D space by manifold learning to obtain the 2D coordinates of the ligands and chemical descriptors, and the residues and descriptors were selected to obtain the best evaluation index.
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