Quantitative structure retention relationships of azole antifungal agents in reversed-phase high performance liquid chromatography
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Artificial neural network (ANN) is a learning system based on a computational technique which can simulate the neurological processing ability of the human brain. It was employed for building of the quantitative structure-retention relationships (QSRRs) model of antifungal agents-imidazoles or triazoles by structure. Computed molecular descriptors together with the percentage of acetonitrile in mobile phase (v/v) and buffer pH, being the most influential HPLC factors, were used as network inputs, giving the retention factor as model output. The multilayer perceptron network with a 9-5-1 topology was trained by using the back propagation algorithm. Good correlation between experimentally obtained data and ones predicted by using QSRR-ANN on previously unseen data sets indicates good predictive ability of the model.
Keywords:QSRR / Artificial neural networks / Antifungal agents / Azoles / HPLC
Source:Talanta, 2012, 100, 329-337
- Elsevier Science BV, Amsterdam