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

Bioinformatics

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

The "ab initio 3D modeling" is now in development, based on the high precision of our secondary structure prediction algorithm.

The predicted structures well reproduced the corresponding crystal structures (refer to the results of the protein superposition).  In particular, our algorithm precisely predicted both a loop structure and a random coil structure. Consequently, the secondary structure parts (helices and sheets) are coordinated to a suitable orientation, thus giving a well-reproduced whole structure.

 

Superposition between the Predicted 3D structure and the Corresponding Crystal Structure

 

Secondary Structure Prediction

Novel secondary structure prediction algorithm is based on only the f and y values of main chain atoms.

This algorithm shows the high precision in the known algorithms (e.g., Chou-Fasman and neural network algorithms, etc.).

 

Example of the Secondary Structure Prediction

 

Example of the Secondary Structure Prediction

 

The ab initio 3D Modeling program will carry this secondary structure prediction algorithm in future.

 

Site Map 

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