ケミカルバイオロジープロジェクトにおけるインシリコ解析

抄録

In silico analysis using the computational techniques of protein structure prediction, protein-protein interaction prediction, chemoinformatics, ligand docking and virtual screening is an integral part of drug discovery. In chemical biology project, in silico analysis contributes to the following issues,
- Prediction of structural model of protein-protein interaction identified by a protein interaction network analysis system utilizing mass spectrometry.
- Discovery of seed compounds that regulate biological system using virtual screening from commercially available chemical libraries.
- Design and optimization of seed compounds or natural products using structure based approach through cooperation with combinatorial library synthesis and natural product library groups.
We propose an in silico analysis to discover seed compounds that regulate protein-protein interaction related to diseases such as cancer and other lifestyle-related diseases.