Related Experiment Video
Updated: Dec 9, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives
Y Cañizares-Carmenate1, L E Campos Delgado1, F Torrens2
1Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatic Research (CAMD-BIR Unit), Facultad de Química-Farmacia, Universidad Central "Marta Abreu" de Las Villas , Santa Clara, Cuba.
Abstract:
The human immunodeficiency virus is a lethal pathology considered as a worldwide problem. The search for new strategies for the treatment of this disease continues to be a great challenge in the scientific community. In this study, a series of 107 derivatives of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine, previously evaluated experimentally against HIV-I reverse transcriptase, was used to model antiretroviral activity. A model of linear regression, implemented in the QSARINS software, was developed with a genetic algorithm for variable selection. The fit of its parameters was good and exhaustive validation, according to the OECD regulatory principles, was performed. Also, the applicability domain was established. In addition, its robustness (r 2 = 0.84), stability (Q 2 LOO = 0.81; Q 2 LMO = 0.80) and good predictive power (r 2 EXT = 0.85) is proved. So, it was used to predict the antiretroviral activity of eight compounds obtained by rational drug design. Finally, it can be affirmed that the proposed tools allow the rapid and economic identification of potential antiretroviral drugs.
More Related Videos
Related Concept Videos
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
Preparation and Reactions of Sulfides
Woodward–Hoffmann Selection Rules and Microscopic Reversibility
Structure and Nomenclature of Thiols and Sulfides
ortho–para-Directing Activators: –CH3, –OH, –⁠NH2, –OCH3
Quantitative Aspects of Drug-Receptor Interaction

