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Updated: Jun 28, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Improving QSAR models for the biological activity of HIV Reverse Transcriptase inhibitors: Aspects of outlier
M Daszykowski1, I Stanimirova, B Walczak
1FABI, ChemoAC, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium; Department of Chemometrics, Institute of Chemistry, The University of Silesia, 9 Szkolna Street, 40-006 Katowice, Poland.
Abstract:
The goal of this study is to derive a methodology for modeling the biological activity of non-nucleoside HIV Reverse Transcriptase (RT) inhibitors. The difficulties that were encountered during the modeling attempts are discussed, together with their origin and solutions. With the selected multivariate techniques: robust principal component analysis, partial least squares, robust partial least squares and uninformative variable elimination partial least squares, it is possible to explore and to model the contaminated data satisfactory. It is shown that these techniques are versatile and valuable tools in modeling and exploring biochemical data.
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