Computational Drug Design and Discovery

Research Project

Interaction analysis of protein-ligand complexes using the fragment molecular orbital (FMO) method.
Development of a method to explore high affinity ligands by a statistical mechanics method.
in silico virtual screening for novel ligands against target proteins.
X-ray crystal structure analysis of cyclodextrin inclusion complexes with barbiturates.

Introduction

In the field of drug design and discovery there are many issues that need to be addressed such as the efficacy, toxicity, and ADME properties of drug seeds or lead compounds.
In addition to these issues, a decade or more of R & D, and costs that exceed several million dollars are required in bringing a drug to the market place even though it is estimated that less than one in thirty thousand drugs actually succeed.
Therefore, efficient methods to develop and evaluate drug seeds or lead compounds are becoming more critical than ever.
Molecular simulation, which can accurately predict high affinity and low toxicity ligands before compounds are synthesized, is seen as a potential tool to address these issues.
It is also efficient in reducing time and cost in drug design and discovery.
Our laboratory is dedicated to research, to development and to applying novel computational methods in order to improve the efficiency of drug discovery and design.
Join us and discover firsthand the challenge and reward of making these new discoveries.