%0 Journal Article %1 Arakawa:2006:CILS %A Arakawa, Masamoto %A Hasegawa, Kiyoshi %A Funatsu, Kimito %D 2006 %J Chemometrics and Intelligent Laboratory Systems %K HEPT, Multi-objective Variable activity algorithms, genetic optimisation, programming, quantitative relationship selection, structure %N 2 %P 91--98 %R doi:10.1016/j.chemolab.2006.01.009 %T QSAR study of anti-HIV HEPT analogues based on multi-objective genetic programming and counter-propagation neural network %V 83 %X Quantitative structure-activity relationship (QSAR) has been developed for a set of inhibitors of the human immunodeficiency virus 1 (HIV-1) reverse transcriptase, derivatives of 1-(2-hydroxyethoxy)methyl-6-(phenylthio)thymine (HEPT). Structural descriptors used in this study are Hansch constants for each substituent and topological descriptors. We have applied the variable selection method based on multi-objective genetic programming (GP) to the HEPT data and constructed the nonlinear QSAR model using counter-propagation (CP) neural network with the selected variables. The obtained network is accurate and interpretable. Moreover in order to confirm a predictive ability of the model, a validation test was performed.

@article{Arakawa:2006:CILS, abstract = {Quantitative structure-activity relationship (QSAR) has been developed for a set of inhibitors of the human immunodeficiency virus 1 (HIV-1) reverse transcriptase, derivatives of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT). Structural descriptors used in this study are Hansch constants for each substituent and topological descriptors. We have applied the variable selection method based on multi-objective genetic programming (GP) to the HEPT data and constructed the nonlinear QSAR model using counter-propagation (CP) neural network with the selected variables. The obtained network is accurate and interpretable. Moreover in order to confirm a predictive ability of the model, a validation test was performed.}, added-at = {2008-06-19T17:35:00.000+0200}, author = {Arakawa, Masamoto and Hasegawa, Kiyoshi and Funatsu, Kimito}, biburl = {https://www.bibsonomy.org/bibtex/2b780b036fddff8dd52948711372bafab/brazovayeye}, doi = {doi:10.1016/j.chemolab.2006.01.009}, interhash = {4a1110573a0235ae98b8f311b61af26b}, intrahash = {b780b036fddff8dd52948711372bafab}, journal = {Chemometrics and Intelligent Laboratory Systems}, keywords = {HEPT, Multi-objective Variable activity algorithms, genetic optimisation, programming, quantitative relationship selection, structure}, month = {15 September}, number = 2, pages = {91--98}, timestamp = {2008-06-19T17:35:49.000+0200}, title = {{QSAR} study of anti-{HIV} {HEPT} analogues based on multi-objective genetic programming and counter-propagation neural network}, volume = 83, year = 2006 }