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Digital Library of the
European Council for Modelling and Simulation |
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Title: |
Prediction And Modelling Of Ligand-Binding Sites Using An
Integrated Voxel Method |
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Authors: |
Ling Wei Lee, Andrzej Bargiela |
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Published in:
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(2012).ECMS
2012 Proceedings edited by: K. G. Troitzsch, M. Moehring, U. Lotzmann. European
Council for Modeling and Simulation. doi:10.7148/2012 ISBN:
978-0-9564944-4-3 26th
European Conference on Modelling and Simulation, Shaping reality through simulation Koblenz,
Germany, May 29 – June 1 2012 |
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Citation
format: |
Lee, L. W., & Bargiela, A. (2012). Prediction And Modelling
Of Ligand-Binding Sites Using. ECMS 2012
Proceedings edited by: K. G. Troitzsch, M. Moehring, U. Lotzmann
(pp. 96-102). European Council for Modeling and Simulation. doi:10.7148/2012-0096-0102 |
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DOI: |
http://dx.doi.org/10.7148/2012-0096-0102 |
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Abstract: |
The interaction between proteins
and their binding agents take place on surfaces and involve factors such as
chemical and shape complementarity. It was shown in
past studies that protein-protein interactions involve flatter regions
whereas protein-ligand bindings are associated with
crevices. Many approaches have been implemented which focus on the
identification of such sites using various measures. Here we present an
integrated method based on the use of voxels and
computer-vision in the search for ligand-binding
areas. Each identified site is modeled and analysed
in 2D with the corresponding residues listed out. We carried out our
experiment on a set of 3 FK506-bound proteins and 2 heme-bound
proteins and showed that the integrated method is capable of identifying
correctly the sites of interest. |
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