toxicity

The dataset includes 171 molecules designed for functional domains of a core clock protein, CRY1, responsible for generating circadian rhythm. 56 of the molecules are toxic and the rest are non-toxic. What do the instances in this dataset represent? Small molecules Was there any data preprocessing performed? The data consists a complete set of 1203 molecular descriptors and needs feature selection before classification since some of the features are redundant. We used Recursive Feature Elimination together with Decision Tree Classifier (DTC) to get the best set of molecular descriptors for DTC. Subsetted data with 13 features is included as supplementary file. Has Missing Values? No