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   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

Products

 

Software

Books

Collaborative Research (MFDD In Silico Drug Design Research Service)

Commissioned Calculation Service

 

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 Protein Homology Modeling Homology Modeling for HyperChem
  Structural Refinement of Biomacromolecular System   Gaussian Interface for HyperChem
     
Target Structure of Biomacromolecular System in silico Screening AutoDock Vina Screenings Interface
  Preparation of Compound Library   Docking Study with HyperChem
  Ligand Binding Site Prediction   Virtual Screening System
     
Biomacromolecule - Ligand Complex Analysis of Complex Docking Study with HyperChem
  Precise Docking Simulations   ONIOM Interface for Receptor
      Gaussian Interface for HyperChem
     
Lead Compound Lead Optimizations AutoDock Vina Screenings Interface
      Docking Study with HyperChem
      Virtual Screening System
Drug Candidate        

Products

Package

Module Programs

Revision H1 Revision H1
Professional Max. 1 Compound ~ Unlimited
Control Center
Estimation of Hydrogen Atoms in Water  
Geometry Correction
Homology Modeling (Professional)

 

 
Interface Selection
Peripheral Modeling (Professional)

 

 
ONIOM Interface  
Gaussian Interface  
Protein Superposition  
Ramachandran Plot  
Restraints  
Side Chain Rotamer Modeling (Professional)

 

 
Trajectory Analyzer  
Docking Study  
Single ~ Unlimited
Dock Viewer  
Unlimited
Mol Browser  
Unlimited
Mol Dimension  

Single ~ Unlimited

PIEFF  

Simultaneous Predictable Atoms 1000 (ca. 80 Residues) ~ Unlimited

AutoDock Vina In Silico Screenings Interface    
Unlimited
Homology Modeling Professional for HyperChem Manual
(Japanese)
   
Homology Modeling Professional for HyperChem Manual 2
(Japanese)
   
Homology Modeling Professional for HyperChem Referece
(Japanese)
   
Docking Study with HyperChem Manual
(Japanese)
   
Docking Study with HyperChem Manual 2
(Japanese)
   

Docking Study with HyperChem Family

Family

Module Programs

Essential Premium Essential Professional Advanced Ultimate Cluster
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
AutoDock Vina
Screenings
  Non-limited Non-limited Non-limited Non-limited Non-limited Non-limited

Software Requirement*,**

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

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)

* HyperChem is a registered trademark of Hypercube, Inc.

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

 

Others

Ab Initio 3D Modeling

 

Books

Title Comments
Homology Modeling Reference for HyperChem old product:
Homology Modeling for HyperChem, Revision A2, Reference Manual

 

Collaborative Research (MFDD In Silico Drug Design Research  Service)

Available Techniques (examples)
Homology Modeling (Protein, Protein-Ligand Complex, Protein-Protein Complex, Protein-Nucleic Acid Complex, etc.) 
Protein Secondary Structure Prediction
3D Structure Prediction
Molecular Dynamics Simulations
Ligand Binding Site Prediction
Docking Study (Biomacromolecule-Compound, Biomacromolecule-Biomacromolecule, Biomacromolecule-Peptide, etc.) 
Biomacromolecular System Modeling (Molecular Systems consisted of Proteins, Nucleic Acids, Compounds, Metal Atoms and Waters)
in silico Screening (Structure-based, etc.) 
Compound Database and Library Preparations
Drug Design, Lead Optimizations 
Ligand-based Screenings
Molecular Modeling
Quantum Mechanics Calculations  
QM/MM Calculations 
Others 

* There are many experiences for 15 years.

Research List 

 

Commissioned Calculation Service

Calculation agency service for small and medium compounds with approximately 1,000 molecular weight (Molecular Mechanics, Molecular Dynamics, Semi-empirical Molecular Orbital Methods, Hartree-Fock Theory, Meller-Plesset Pertubation Theory, Density Functional Theory).

Available Techniques (examples)
Structural Optimizations
Molecular Dynamics
Conformational Search
Molecular Orbital Methods (HOMO and LUMO levels)
Excite State Analysis (Singlet and Triplet States)
Dipole Moment
NMR Chemical Shift Predictions
IR Chart Predictions
UV Chart Predictions
Solvent Effect Calculations
LogP Predictions
Illustration
Others

 

 

 

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