@article{jmpc2021923,
author={{Konate, Fandia and Diarrrassouba, Fatogoma and Dembele, Georges St¨¦phane and Kon¨¦, Mamadou Guy-Richard and Konat¨¦, Bibata and Tuo, Nanou Ti¨¦ba and Ziao, Nahoss¨¦},
title={Predictive Modeling of the Anti-Paludial Activity of a Series of Dihydrothiophenone Molecules at the Hartree-Fock (HF) / 6-31G (d, p) Level},
journal={Journal of Materials Physics and Chemistry},
volume={9},
number={2},
pages={56--62},
year={2021},
url={http://pubs.sciepub.com/jmpc/9/2/3},
issn={2333-4444},
abstract={To investigate the relationship between antimalarial activity and molecular structures, a QSAR study is applied to a set of 19 Dihydrothiophenone compounds. This study is performed using the linear multiple regression (MLR) method. Calculations at the HF/6-31G (d, p) level of theory have been performed to obtain structure information. The molecular descriptors used are: carbonyl group vibrational frequency (?(C=O)), nitrogen-hydrogen vibrational frequency(?(NH)), entropy of formation (¦¤fS) and lowest occupied energy(Elumo). The obtained model gives statistically significant results and shows good predictability:<b> R</b><SUP><b>2 </b></SUP><b>= 0.925</b>, <b>S = 0.230</b> et <b>F = 22.257</b>. Internal and external validation parameters (<b>Q</b><SUP><b>2</b></SUP><SUB><b>loo</b></SUB><b> </b>=0.934et <b>Q</b><SUP><b>2</b></SUP><SUB><b>ex</b></SUB><SUB>t</SUB>=0.748) reveal that the established model performs well in predicting the antimalarial activity of the investigated series of molecules Vibrational frequency of the carbonyl group (?(C=O)), is the priority descriptor in predicting the antimalarial activity of the investigated series of molecules. The acceptance criteria of Eriksson et al. used for the test set are verified.},
doi={10.12691/jmpc-9-2-3}
publisher={Science and Education Publishing}
}