Last Modified

   1 January 2020

Theoretical Organic Chemistry Nuclear Receptor Chemistry Structural Bioinformatics Rational Drug Design

Homology Modeling for HyperChem Logo Gaussian Interface for HyperChem Logo Full-Auto Interactive, Muti-layer ONIOM Interface Logo Docking Study with HyperChem Logo Mol Dimension Logo Virtual Screening System Technology AutoDock Vina In Silico Screenings Interface The Next-generation Drug Design Technology Drug Design Methodology for Organic Chemists MFDD In Silico Drug Design Research Service Commissioned Research Service HyperChem

Structure-based Drug Design (SBDD) Systems


in silico Structure-based Drug Design System

Institute of Molecular Function provides the latest structure-based drug design (SBDD) system supported by the advanced technology.

Structure-based Drug Design

In Silico Drug Design Total Platform 


The Integrated Molecular Modeling System

The structure-based drug design system is based on the front-ended HyperChem and the back-ended Gaussian which are well-known molecular-modeling packages for small molecules. Thus, the system can provide an excellent environment for performing the drug discovery as well as the molecular modeling. Furthermore, This system can seamlessly and highly cooperate with the docking program, AutoDock Vina, molecular dynamics calculation program, NAMD (VMD), and fragment orbital quantum calculation programs, ABINIT-MP (BioStation Viewer) and GAMESS (Fu /Facio).

SBDD Technology of Institute of Molecular Function


Strategy for the Drug Discovery

MF Strategy for the Drug Discovery

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May 2005

Mar 2018 



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