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Evolutionary Algorithms for Conformational Analysis: Vitamine E Case Study
Santa Fe, New Mexico April 26-April 30
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/IPDPS.2004.130315918th International Parallel and Distr ...
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Aleksander Wawer, Franciszek Seredyński, Pascal Bouvry, "Evolutionary Algorithms for Conformational Analysis: Vitamine E Case Study," Parallel and Distributed Processing Symposium, International, vol. 7, pp. 164b, 18th International Parallel and Distributed Processing Symposium (IPDPS'04) - Workshop 6, 2004.
 
 
BibTex
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@article{ 10.1109/IPDPS.2004.1303159,
author = {Aleksander Wawer and Franciszek Seredyński and Pascal Bouvry},
title = {Evolutionary Algorithms for Conformational Analysis: Vitamine E Case Study},
journal ={Parallel and Distributed Processing Symposium, International},
volume = {7},
year = {2004},
isbn = {0-7695-2132-0},
pages = {164b},
doi = {http://doi.ieeecomputersociety.org/10.1109/IPDPS.2004.1303159},
publisher = {IEEE Computer Society},
address = {Los Alamitos, CA, USA},
}
 
 
RefWorks Procite/RefMan/Endnote
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TY - CONF
JO - Parallel and Distributed Processing Symposium, International
TI - Evolutionary Algorithms for Conformational Analysis: Vitamine E Case Study
SN - 0-7695-2132-0
SP
EP
A1 - Aleksander Wawer,
A1 - Franciszek Seredyński,
A1 - Pascal Bouvry,
PY - 2004
KW - genetic algorithms
KW - evolutionary algorithms
KW - conformational analysis
KW - drug design
KW - pharmacy
VL - 7
JA - Parallel and Distributed Processing Symposium, International
ER -
 
Aleksander Wawer, Polish-Japanese Institute of Information Technologies
Franciszek Seredyński, Polish-Japanese Institute of Information Technologies and Polish Academy of Sciences
Pascal Bouvry, Luxembourg University
In this paper a new genetic algorithm for conformational analysis, field of pharmacy related to discovery and design of new drugs, is proposed. The objective is to find the optimal spatial configuration of a molecule, which corresponds to finding its energy minimum by rotation of torsion angles. Different evolutionary mechanisms have been studied and experimentally evaluated in order to fine-tune our algorithm. Finally the proposed solution is successfully applied to Vitamine E.
Index Terms:
genetic algorithms, evolutionary algorithms, conformational analysis, drug design, pharmacy
Citation:
Aleksander Wawer, Franciszek Seredyński, Pascal Bouvry, "Evolutionary Algorithms for Conformational Analysis: Vitamine E Case Study," ipdps, vol. 7, pp.164b, 18th International Parallel and Distributed Processing Symposium (IPDPS'04) - Workshop 6, 2004
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