6533b7dbfe1ef96bd12700cb
RESEARCH PRODUCT
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine derivatives using QSARINS.
Juan A. Castillo-garitL E Campos DelgadoFrancisco TorrensYudith Cañizares-carmenatesubject
010405 organic chemistryChemistryHuman immunodeficiency virus (HIV)Quantitative Structure-Activity RelationshipBioengineeringGeneral Medicinemedicine.disease_cause01 natural sciencesVirologyReverse transcriptase0104 chemical sciences010404 medicinal & biomolecular chemistryAnti-Retroviral AgentsModels ChemicalDrug DiscoverymedicineMolecular Medicine1-((2-hydroxyethoxy)methyl)-6-(phenylthio)thymineOrganisation for Economic Co-Operation and DevelopmentThyminedescription
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 (
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-09-08 | SAR and QSAR in environmental research |