Dataset for QSAR Modeling of DPP-4 Inhibitors

The data that used for DPP-4 inhibitors QSAR modeling with machine learning methods were raw data from ChEMBL, initial processing data, and data partitioning for modeling which is divided into 3 parts i.e. training data, validation data (internal validation) and data test (external validation). This dataset also contained an explanation of the methods and tools used for modeling, and the predicted results of pIC50 values from the best model (from external validation data).