Institute of Molecular Function

 

         

   Japanese

 Introduces a new logical drug design methodology for organic chemists.

 The protein- and ligand-flexible docking simulation program, Docking Study with HyperChem

 Free software, Molecular Modeling Tools for HyperChem

   Last Modified

   7 Sep 2007

Products

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 The Next-generation Drug Design Technology

Software and Books

Molecular Modeling and Structure-based Drug Design Systems

Structure-based Drug Design System Flow Chart

Target Disease (Target Gene)       Structure-based Drug Design System
↓       ↓
Target Amino-acid Sequence → Homology Modeling → Homology Modeling for HyperChem
↓   Optimization of Protein Structure   Gaussian Interface for HyperChem
↓       ↓
Target Protein Structure → in silico Screening → Docking Study with HyperChem
↓       Virtual Screening System
↓       ↓
Protein - Ligand Complex → Analysis of Complex → Docking Study with HyperChem
↓       ONIOM Interface for Receptor
↓       Gaussian Interface for HyperChem
↓       ↓
Lead Compound → Lead Optimization → Docking Study with HyperChem
↓       Virtual Screening System
↓        
Drug Candidate        

Products

Package

Module Programs
Revision B1 Revision B1 Revision B1 Revision A3
Professional Normal Minimum Package for ONIOM Calculations Minimum Package for Gaussian Calculations Max. 10,000 Compounds
Control Center ü ü ü ü ü
Estimation of Hydrogen Atoms in Water ü ü      
Geometry Correction ü ü ü ü ü
Homology Modeling

Professional

 ü        
Homology Modeling

Normal

     ü      
Interface Selection ü ü ü ü  
Peripheral Modeling

Professional

 ü   ü    
Peripheral Modeling

Normal

     ü   ü  
ONIOM Interface ü   ü    
Gaussian Interface ü ü ü ü  
Protein Superposition ü ü      
Ramachandran Plot ü ü      
Restraints ü ü      
Side Chain Rotamer Modeling

Professional

 ü        
Side Chain Rotamer Modeling

Normal

     ü      
Trajectory Analyzer ü ü      
Docking Study         ü
Dock Viewer         ü

Single ~ Max. 10,000 Comp
Mol Browser         ü
Mol Dimension         ü

Single ~ Max. 10,000 Comp
PIEFF         ü

Simultaneous Predictable Atoms 500 (ca. 40 Residues)
Homology Modeling Professional for HyperChem Manual   ü ü ü ü  
Docking Study with HyperChem,  in silico Screening, Manual           ü

Docking Study with HyperChem Family

Family

Module Programs
Essential Premium Essential Professional Advanced Ultimate Virtual Screening System
Control Center Non-limited Non-limited Non-limited Non-limited Non-limited Non-limited
Geometry Correction Non-limited Non-limited Non-limited Non-limited Non-limited Non-limited
Docking Study Single Compound Max. 10 Compounds Max. 100 Compounds Max. 1,000 Compounds Max. 10,000 Compounds Non-limited, Cluster
Dock Viewer Non-limited Non-limited Non-limited Non-limited Non-limited Non-limited
Mol Browser Non-limited Non-limited Non-limited Non-limited Non-limited Non-limited
Mol Dimension Single Compound Max. 10 Compounds Max. 100 Compounds Max. 1,000 Compounds Max. 10,000 Compounds Non-limited, Cluster
PIEFII Limited Version Limited Version Limited Version Limited Version Limited Version Non-limited Version

Software Requirement

Software Producer Feature Related Site
HyperChem for Windows The Most Powerful Molecular Modeling Environment HyperChem Outline

Slide Show

Download Site of Free Evaluation
Gaussian for Windows The Most Powerful Computational Chemistry Environment  
TclPro1.2 for Windows HyperChem Developer's Environment Download Site (Free)

 

Others

Ab Initio 3D Modeling

 

Books

Homology Modeling Reference for HyperChem (old product: Homology Modeling for HyperChem, Revision A2, Reference Manual)

 

* HyperChem is a registered trademark of Hypercube, Inc.

** Gaussian is a registered trademark of Gaussian, Inc.

 

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Copyright (C) 2004-2007 Institute of Molecular Function. All Rights Reserved.