Proceedings of the 2nd International Symposium on Computer, Communication, Control and Automation (ISCCCA 2013)

Structure-based pharmacophore models generation and Combinatorial Screening of ICE Inhibitors

Authors
Yanling Zhang, Yuanming Wang, Yanjiang Qiao
Corresponding Author
Yanling Zhang
Available Online February 2013.
DOI
10.2991/isccca.2013.110How to use a DOI?
Keywords
Interleukin-1 converting enzyme, structure-based pharmacophore, combinatorial screening of multiple pharmacophores, comprehensive appraisal index, Identification from Chinese Herbs
Abstract

Eight structure-based pharmacophore models of Interleukin-1 converting enzyme (ICE) inhibitors were generated by LigandScout based on ICE inhibitor complexes from the Protein Data Bank (PDB). A combinatorial screening method based on multiple pharmacophore models were proposed in present study, since the binding pockets of different complexes were different, the structure-based pharmacophore models have a high specificity and cannot cover all the active molecules. Based on the screening results of MDDR and the metrics of E and A%, a new metric CAI (comprehensive appraisal index) was defined and used to determine the threshold of hit frequency of molecules which screened by the combinatorial screening method. According to the threshold, the potential ICE inhibitors were then identified from traditional Chinese medicine with the method of combinatorial screening with eight models. The molecules hit by not less than five pharmacophore models were taken as the screening objects of ICE inhibitor, and 781 molecules were obtained.

Copyright
© 2013, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

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Volume Title
Proceedings of the 2nd International Symposium on Computer, Communication, Control and Automation (ISCCCA 2013)
Series
Advances in Intelligent Systems Research
Publication Date
February 2013
ISBN
978-90-78677-63-5
ISSN
1951-6851
DOI
10.2991/isccca.2013.110How to use a DOI?
Copyright
© 2013, the Authors. Published by Atlantis Press.
Open Access
This is an open access article distributed under the CC BY-NC license (http://creativecommons.org/licenses/by-nc/4.0/).

Cite this article

TY  - CONF
AU  - Yanling Zhang
AU  - Yuanming Wang
AU  - Yanjiang Qiao
PY  - 2013/02
DA  - 2013/02
TI  - Structure-based pharmacophore models generation and Combinatorial Screening of ICE Inhibitors
BT  - Proceedings of the 2nd International Symposium on Computer, Communication, Control and Automation (ISCCCA 2013)
PB  - Atlantis Press
SP  - 446
EP  - 449
SN  - 1951-6851
UR  - https://doi.org/10.2991/isccca.2013.110
DO  - 10.2991/isccca.2013.110
ID  - Zhang2013/02
ER  -