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Updated: Jun 13, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Predictions of the ADMET properties of candidate drug molecules utilizing different QSAR/QSPR modelling approaches
1GenØk - Center for Biosafety, Forskningsparken, PB 6418, 9294 Tromsø, Norway. mahmud.khan@uit.no
Abstract:
The integration of early ADMET (absorption, distribution, metabolism, excretion and toxicity) profiling, or simply prediction, of 'lead' molecules to speed-up the 'lead' selection further for phase-I trial without losing large amount of revenue. The ADMET profiling and prediction is mostly dependent of a number of molecular descriptors, for example, Lipinski's 'Rule of 5' (Ro5). Recently a large number of articles have been reporting that it possible to do some prediction of the ADMET properties using the structural features of the molecules, utilizing several and multiple approaches. One of the most important approaches is the QSAR/QSPR modelling of the data derived from their activity profiles and their different structural features (i.e., quantitative molecular descriptors).
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