The goal of this project is to develop predictive algorithm for in silico screening system, including the determination of receptor-ligand binding energy and the analysis of interaction energies based on quantum mechanics.
This system consists of following four subsystems.
1) In silico screening (BioStation Dock)
In silico screening system using a specific force field for molecular interaction and replica exchange method.
2) Molecular interaction analysis with the ab initio FMO method (ABINIT-MP)
Prediction of receptor-ligand binding energy and interaction analysis based on quantum mechanics.
3) Target database (Target DB)
Integrated database system for ligand compounds such as pharmaceuticals, receptors, and enzymes.
4) System integration with Java and XML (BioStation)
This system predicts the chemical compounds having 100 - 1,000 times higher activity by analyzing interaction energy between protein and chemicals in high accuracy.