@article{wjoc2015314,
author={{Ali, M. Idrish and Liton, M. Abul Kashem},
title={Cytotoxicity, 2D- and 3D- QSAR Study of some Halogen Containing Hydroxy and Amino Substituted Aromatic Compounds},
journal={World Journal of Organic Chemistry},
volume={3},
number={1},
pages={16--26},
year={2015},
url={http://pubs.sciepub.com/wjoc/3/1/4},
issn={2372-2169},
abstract={A set of 24 halogen containing hydroxy and amino substituted aromatic compounds were subjected to 2D- and 3D-QSAR studies. 3D-QSAR was studied at a 2.0 ? 3D grid spacing using molecular interaction fields (MIFs) analysis. The best predictive models by MIFs gave the cross-validated correlation coefficient, <i>Q</i><SUP><i>2</i></SUP><SUP> </SUP>of 0.668 and squared correlation coefficient, <i>R</i><SUP><i>2</i></SUP> of 0.979 and the models by MLR, PCR and PLSR methods for 2D-QSAR provided a highly significant squared correlation coefficient (<i>R</i><SUP><i>2</i></SUP>) values of 0.904, 0.785, 0.903 and cross-validated correlation coefficients (<i>Q</i><SUP><i>2</i></SUP>) of 0.824, 0.662 and 0.718 respectively. The statistically significant model was established from a training set of 18 molecules, which were validated by evaluation of test set of 6 compounds. The calculated cytotoxic activities through MIFs model showed a very good agreement with experimental values. The information provided by QSAR analysis may give valuable clues to design and find the new potential drugs.},
doi={10.12691/wjoc-3-1-4}
publisher={Science and Education Publishing}
}