SAR study on anticataract activity of thietanes as malodorant compounds
Eslam Pourbasheer Department of Chemistry, Faculty of Science,
Imam Hossein University, Tehran, Iran
Abstract:
A Quantitative structure activity relationship analysis had been applied to a set of thietanes which were of special interest because of their roles as malodorant compounds. Modeling of the anticataract activity of 84 thietanes as a function of their constitutional, topological, electronic and quantum chemical descriptors was established by means of multiple linear regressions (MLR) method. The genetic algorithm was used to find a set of descriptors that resulted in the best-fitted models. Principal component analysis (PCA) was used to select the training set. The models were validated using Leave-One-Out (LOO) cross-validation, external test set and Y- randomization test. The outliers were also examined to understand better in which cases large errors were to be expected and to improve the predictive models. The statistical results, showed satisfied predictive ability. The analyses may be used to design more potent malodorant compounds and predict their anticataract activity prior to synthesis.
