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5. A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis

Author

Afantitis, Antreas, Melagraki, G., Sarimveis, H., Koutentis, Panayiotis Andreas, Markopoulos, J., Igglessi-Markopoulou, O., Koutentis, Panayiotis Andreas [0000-0002-4652-7567], Afantitis, Antreas [0000-0002-0977-8180], and Igglessi-Markopoulou, O. [0000-0002-7683-8526]

Subjects
Quantitative Structure-Activity Relationship, MLR, multiple linear regression analysis, Drug Discovery, Statistics, 1 [(2 hydroxyethoxy)methyl] 6 (phenylthio)thymine, accuracy, Chemistry, Human immunodeficiency virus, QSAR, article, quantitative structure activity relation, Anti-HIV, General Medicine, Stepwise regression, HIV Reverse Transcriptase, unclassified drug, priority journal, antiviral activity, Reverse Transcriptase Inhibitors, Multiple linear regression analysis, step wise multiple regression, Information Systems, Quantitative structure–activity relationship, Anti-HIV Agents, Catalysis, Inorganic Chemistry, Humans, Physical and Theoretical Chemistry, Molecular Biology, Selection (genetic algorithm), Anti hiv activity, 1 [(2 hydroxyethoxy)methyl] 6 (phenylthio)thymine derivative, business.industry, Anti hiv, Organic Chemistry, Pattern recognition, HEPT derivatives, prediction, Neural Networks (Computer), drug structure, HIV-1, Linear Models, HIV-1 Reverse Transcriptase, Artificial intelligence, Neural Networks, Computer, business, mathematical model, Thymine
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 (RCV 2 = 0.8160 SPRESS = 0.5680) proved to be very accurate both in training and predictive stages. © Springer 2006. 10 3 405 414 Cited By :48

Published
2005

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