[ Fumagillin derivative and
receptor binding moldel ]

[ Discovery of the HBV polymerase Inhibitor using Molecular Modeling Method ]

Molecular modeling and cheminformatics are becoming an essential component of drug discovery in every pharmaceutical industry. Rational drug design methods accelerate the process by speeding up the discovery of new chemical entities that may become new drugs.

• New Target Discovery
• Hyperstructured organic materials design using the structures and properties DB
• Development of organic electroluminescence materials using molecular modeling techniques
• Computer aided molecular design of new chemicals
• Theoretical studies for the properties of battery electrode materials
• Computer aided molecular design for the structure- property relationship of the liquid crystal materials

Virtual HTS is the very efficient approach to find the hit compounds in silico. drug design. We use the many commercial chemical compounds databases and our house made databases which has the 0.9million amount of chemical compounds.

[ Possible Active Comformations of the Docked Ligands ]

[ Pharmacophore Hypothesis with Mapped Chemical Compound onto Chemical Features ]

This is the ligand optimization approach by using the analysis of protein active site properties which can be possible contact area by ligand. And the analyzed active site properties is described to negative image of protein such as hydrogen bond donor, hydrogen bond acceptor and hydrophobic contact region.

[ negative image of the properties in actie site of proteins ]

[ significant probe molecules in molecular field analysis ]

Molecular field analysis(MFA) is the one of the 3D QSAR approach to measure the interaction energy between set of the aligned 3D structures of ligand and probe molecules. And it is used to analyze the relationship between biological activity and the 3D structure of ligand