title: A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis.
abstract: A quantitative-structure activity relationship was obtained by applying Multiple Linear Regression Analysis to a series of 80 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine (HEPT) derivatives with significant anti-HIV activity. For the selection of the best among 37 different descriptors, the Elimination Selection Stepwise Regression Method (ES-SWR) was utilized. The resulting QSAR model (R (2) (CV) = 0.8160; S (PRESS) = 0.5680) proved to be very accurate both in training and predictive stages.
authors.affiliation: School of Chemical Engineering, National Technical University of Athens, Athens, Greece.
authors.forename: Antreas
authors.initials: A
authors.lastname: Afantitis
authors.forename: Georgia
authors.initials: G
authors.lastname: Melagraki
authors.forename: Haralambos
authors.initials: H
authors.lastname: Sarimveis
authors.forename: Panayiotis A
authors.initials: PA
authors.lastname: Koutentis
authors.forename: John
authors.initials: J
authors.lastname: Markopoulos
authors.forename: Olga
authors.initials: O
authors.lastname: Igglessi-Markopoulou
mesh_terms: D019380:Anti-HIV Agents / Q000737:chemistry* / Q000494:pharmacology*; D054303:HIV Reverse Transcriptase / Q000037:antagonists & inhibitors; D015497:HIV-1 / Q000187:drug effects*; D006801:Humans; D016014:Linear Models; D016571:Neural Networks, Computer; D021281:Quantitative Structure-Activity Relationship; D018894:Reverse Transcriptase Inhibitors / Q000737:chemistry / Q000494:pharmacology; D013941:Thymine / Q000031:analogs & derivatives / Q000737:chemistry / Q000494:pharmacology
chemical_list: D019380:Anti-HIV Agents; D018894:Reverse Transcriptase Inhibitors; C061818:1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymine; D054303:HIV Reverse Transcriptase; D013941:Thymine