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Chemical Structure-Activity Relationship Visualization Using Structure Activity Maps
Stanford, California August 08-August 11
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/CSBW.2005.342005 IEEE Computational Systems Bioin ...
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Weiguo Fan, Xin Lin, Yu-Wei Hsieh, Johnnie W. Baker, Boren Lin, Chun-che Tsai, "Chemical Structure-Activity Relationship Visualization Using Structure Activity Maps," 2005 IEEE Computational Systems Bioinformatics Conference - Workshops, pp. 267-268, 2005 IEEE Computational Systems Bioinformatics Conference - Workshops (CSBW'05), 2005.
 
 
BibTex
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@article{ 10.1109/CSBW.2005.34,
author = {Weiguo Fan and Xin Lin and Yu-Wei Hsieh and Johnnie W. Baker and Boren Lin and Chun-che Tsai},
title = {Chemical Structure-Activity Relationship Visualization Using Structure Activity Maps},
journal ={2005 IEEE Computational Systems Bioinformatics Conference - Workshops},
volume = {0},
year = {2005},
isbn = {0-7695-2442-7},
pages = {267-268},
doi = {http://doi.ieeecomputersociety.org/10.1109/CSBW.2005.34},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
 
 
RefWorks Procite/RefMan/Endnote
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TY - CONF
JO - 2005 IEEE Computational Systems Bioinformatics Conference - Workshops
TI - Chemical Structure-Activity Relationship Visualization Using Structure Activity Maps
SN - 0-7695-2442-7
SP267
EP268
A1 - Weiguo Fan,
A1 - Xin Lin,
A1 - Yu-Wei Hsieh,
A1 - Johnnie W. Baker,
A1 - Boren Lin,
A1 - Chun-che Tsai,
PY - 2005
KW - null
VL - 0
JA - 2005 IEEE Computational Systems Bioinformatics Conference - Workshops
ER -
 
Weiguo Fan, Department of Computer Science, Kent State University
Xin Lin, Department of Computer Science, Kent State University
Yu-Wei Hsieh, Department of Computer Science, Kent State University
Johnnie W. Baker, Department of Computer Science, Kent State University
Boren Lin, Department of Chemistry, Kent State University
Chun-che Tsai, Department of Chemistry, Kent State University

This study shows an effective way to explore and visualize the structure-activity relationships (SARs) of flavonoids with antioxidant activity using structure- activity maps (SAMs). SAMs are graphical maps plotting molecular descriptors such as NAB or MSI against their biological activities. NAB (number of non-hydrogen atoms and bonds in a molecule) or MSI (molecular similarity index) is used to quantify the chemical structures. SAMs provide a very efficient method for representing and visualizing SAR information in a biochemical database. SAMs also provide a simple and effective way for ordering and grouping compounds. SAMs were examined for compounds grouped according to NAB to determine important activity trends utilizing structural orderings. SAMs were used to systematically identify the effects of chemical modification on the activities of compounds and to determine the site and type of modifications for improved activity.

Citation:
Weiguo Fan, Xin Lin, Yu-Wei Hsieh, Johnnie W. Baker, Boren Lin, Chun-che Tsai, "Chemical Structure-Activity Relationship Visualization Using Structure Activity Maps," csbw, pp.267-268, 2005 IEEE Computational Systems Bioinformatics Conference - Workshops (CSBW'05), 2005
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