We usemolecular modeling technology to better understand the structure of themolecule. Armed with more knowledge of its structure and interaction with thetarget, we can improve the design and optimization of drug in efficient way.

GAMESS

GAMESS is a free program for ab initio molecular quantum chemistry. GAMESS can be usedfor computing the accurate electron density distribution and the interactionenergy.

MOE

MOE (Molecular Operating Environment) is a fully integrated software package for molecular modeling and drug design. Its mainapplications include Structure-Based Design, Fragment-Based Design, Pharmacophore Discovery, Medicinal Chemistry Applications, BiologicsApplications, Protein and Antibody Modeling, Molecular Modeling andSimulations, Cheminformatics and QSAR. MOE is also an open source environment, easy to be customized, which makes it the powerful platform for drug design. MOE is mainly used in our group for the following application areas.

l Virtual Screening

l De Novo Drug Design

l Lead Optimization

Derek

Derek is a knowledge-based expert system for predicting the toxicity of novel compounds. It is very useful for identifying the toxicity of lead compounds at early stage.

Meteor

Meteor is a knowledge-based expert system for predicting the metabolism fate of compound. It can be used to identify the metabolites of drug for improving the drug design.