Datasets and supplemental data for 'Deep Learning-based Design and Screening of Benzimidazole-pyrazine derivatives as Adenosine A2B Receptor Antagonists'

This is the original datasets and supplemental data for 'Deep Learning-based Design and Screening of Benzimidazole-pyrazine derivatives as Adenosine A2B Receptor Antagonists'. Training sets.zip: The training sets to train the generative model (A2B_lower_100nm) & QSAR model. Trained models.zip: Trained models of the generative algorithm (A2B_60, ChemBL & DRD2) Generated molecules.zip: All generated molecules of the given scaffolds. Binding modes A2B.zip: The binding modes of 5 target molecules to A2BAR. Homology model.pdb: The homology model of A2BAR.