title: Support vector machines: development of QSAR models for predicting anti-HIV-1 activity of TIBO derivatives.
abstract: The tetrahydroimidazo[4,5,1-jk][1,4]benzodiazepinone (TIBO) derivatives, as non-nucleoside reverse transcriptase inhibitors, acquire a significant place in the treatment of the infections by the HIV. In the present paper, the support vector machines (SVM) are used to develop quantitative relationships between the anti-HIV activity and four molecular descriptors of 82 TIBO derivatives. The results obtained by SVM give good statistical results compared to those given by multiple linear regressions and artificial neural networks. The contribution of each descriptor to structure-activity relationships was evaluated. It indicates the importance of the hydrophobic parameter. The proposed method can be successfully used to predict the anti-HIV of TIBO derivatives with only four molecular descriptors which can be calculated directly from molecular structure alone.
authors.affiliation: Département de Chimie, Faculté des Sciences Semlalia, BP 2390, Université Cadi Ayyad, Marrakech, Morocco.
authors.forename: Rachid
authors.initials: R
authors.lastname: Darnag
authors.forename: E L
authors.initials: EL
authors.lastname: Mostapha Mazouz
authors.forename: Andreea
authors.initials: A
authors.lastname: Schmitzer
authors.forename: Didier
authors.initials: D
authors.lastname: Villemin
authors.forename: Abdellah
authors.initials: A
authors.lastname: Jarid
authors.forename: Driss
authors.initials: D
authors.lastname: Cherqaoui
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry / Q000494:pharmacology*; D001569:Benzodiazepines / Q000737:chemistry / Q000494:pharmacology*; D015497:HIV-1 / Q000187:drug effects*; D007093:Imidazoles / Q000737:chemistry / Q000494:pharmacology*; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis
chemical_list: C476867:4,5,6,7-tetrahydroimidazo-(4,5,1- jk)(1,4)benzodiazepin-2 (1 H)-one; D019380:Anti-HIV Agents; D007093:Imidazoles; D001569:Benzodiazepines