HIGH ACCURACY PREDICTION OF DRUG-PROTEIN INTERACTION; LINEAR EXPRESSION BY REPRESENTATIVE ENERGY TERMS

2014 Fiscal Year Final Research Report

• Project/Area Number: 24590051
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical pharmacy
• Research Institution: The University of Tokushima
• Principal Investigator: CHUMAN Hiroshi 徳島大学, 大学院ヘルスバイオサイエンス研究部, 教授 (20304545)
• Co-Investigator(Renkei-kenkyūsha): YOSHIDA Tatsusada 徳島大学, 大学院ヘルスバイオサイエンス研究部, 助教 (80527557)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 創薬理論計算化学

Outline of Final Research Achievements

We have proposed a novel procedure called the Linear Expression by Representative Energy terms (LERE), and further developed LERE by modifying the dispersion, hydration, entropic energy, and other terms. We applied a novel quantitative structure activity relationship combined with the LERE procedure to several cases of ligands-protein interaction system in order to demonstrate the validity of the LERE procedure. As a result, we confirmed that the procedure provides valuable information which cannot be obtained with any other methods and approaches.

Free Research Field

医歯薬学