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In this work, the linear (multiple linear regressions) and nonlinear (support vector machine) methods are used to develop quantitative structure–activity relationship models in order to predict the activities of some α1β4 integrin inhibitors. A dataset that consisted of 51 molecules was divided into the training and test subsets. Stepwise and genetic algorithm methods have been employed for selection...
The kappa opioid receptor antagonists have been studied for their quantitative structure–activity relationships. A dataset containing 45 inhibitors of the human ether-a-go–go voltage-gated ion-channel with known inhibitory was used. The whole dataset was divided into a training set and a test set based on of K-means clustering technique. Multiple linear regressions were employed to model the relationships...
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