ABSTRACT
A chemometric model, which utilizes quantitative structure–retention relationships, has been developed for predicting liquid chromatography retention times (RTs) of 41 erectile dysfunction (ED) drugs and their analogues in a reversed-phase ultrahigh-performance liquid chromatography–mass spectrometry system. In this study, multiple linear regression (MLR) calculations were used in conjunction with a genetic algorithm (GA) that was used for reducing the number of molecular descriptors down to 10. MLR calculations were found to provide a reliable and robust RT prediction models for 41 ED drugs and analogues (EDDs) of sildenafil and vardenafil types. In terms of validation statistics, its predictability was successfully tested. The predicted RTs can be possibly used for identifying EDDs in liquid chromatography–tandem mass spectrometry experiments in a more reliable way.
GRAPHICAL ABSTRACT
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Acknowledgments
Han Bin Oh is thankful to the Ministry of Food and Drug Safety of Korea for the kind donation of a cocktail of erectile dysfunction drugs and analogues.