Datasets and supplemental data for 'Deep Learning-based Design and Screening of Benzimidazole-pyrazine derivatives as Adenosine A2B Receptor Antagonists'
收藏NIAID Data Ecosystem2026-05-01 收录
下载链接：
https://zenodo.org/record/8318721
下载链接
链接失效反馈官方服务：
资源简介：
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.
创建时间：
2023-12-05
