Neural networks: Accurate nonlinear QSAR model for HEPT derivatives.
A nonlinear quantitative structure-anti-HIV-1-activity relationship (QSAR) study was investigated in a series of 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine] (HEPT) derivatives acting as nonnucleoside reverse transcriptase inhibitors (NNRTIs). This QSAR study has been undertaken by a three-layered neural network (NN) using molecular descriptors known to be responsible for the anti-HIV-1 activity. The usefulness of the model and the nonlinearity of the relationship between molecular descriptors and anti-HIV-1 activity have been clearly demonstrated. The obtained model outperforms those given in the literature in both the fitting and predictive stages. NN analysis yielded predicted activities in excellent agreement with the experimentally obtained values (R(2) = 0.977, predictive r(2) = 0.862). The effect of each molecular feature on the anti-HIV-1 activity variation has been clearly elucidated.
Douali
Latifa
L
Département de Chimie, Faculté des Sciences Semlalia BP 2390 Université Cadi Ayyad, Marrakech, Morocco. l.douali@ucam.ac.ma
Villemin
Didier
D
Cherqaoui
Driss
D
D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology*; D016208:Databases, Factual; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors; D006801:Humans; D008956:Models, Chemical; D015394:Molecular Structure; D015999:Multivariate Analysis; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry / Q000494:pharmacology; D012680:Sensitivity and Specificity; D013941:Thymine / Q000031:analogs & derivatives* / Q000737:chemistry* / Q000494:pharmacology*
D019380:Anti-HIV Agents; D018894:Reverse Transcriptase Inhibitors; C061818:1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine; D054303:HIV Reverse Transcriptase; D013941:Thymine