By Topic

Molecular evaluation using comparative molecular interaction profile analysis system

Sign In

Cookies must be enabled to login.After enabling cookies , please use refresh or reload or ctrl+f5 on the browser for the login options.

Formats Non-Member Member
$31 $13
Learn how you can qualify for the best price for this item!
Become an IEEE Member or Subscribe to
IEEE Xplore for exclusive pricing!
close button

puzzle piece

IEEE membership options for an individual and IEEE Xplore subscriptions for an organization offer the most affordable access to essential journal articles, conference papers, standards, eBooks, and eLearning courses.

Learn more about:

IEEE membership

IEEE Xplore subscriptions

4 Author(s)
Hayashi, Y. ; KLIMERS Co., LTD, Japan ; Sakaguchi, K. ; Iwata, N. ; Kobayashi, M.

Creating a new molecular description factor based on the results of computational docking study will add new dimensions in molecular evaluation. We propose a new molecular description factor analysis system named comparative molecular interaction profile analysis system (CoMIPA) in which the AutoDock program is used for docking evaluation of small molecule compound-protein complexes. Interaction energies are calculated, and the data sets obtained are named interaction profiles (IPFs). Using IPF as a scoring indicator, the system could be a powerful tool to cluster the interacting properties between small molecules and bio macromolecules such as ligand-receptor bindings. The system can use computational molecular docking results to explain biological events such as adverse drug reactions and possibly other unforeseen interactions caused by environmental hormones. We believe that the system has the potential to be a major stepping-stone for bridging computational science and biology.

Published in:

Bioinformatics Conference, 2003. CSB 2003. Proceedings of the 2003 IEEE

Date of Conference:

11-14 Aug. 2003