Table 1 Dataset characteristics: number of compounds, distribution of activities and chemical similarity within the dataset
From: Quantitative prediction of selectivity between the A1 and A2A adenosine receptors
Dataset | Description | Total number of compounds | Activity (pActivity) | Similarity (tanimoto FCFP4) | |||
|---|---|---|---|---|---|---|---|
Protein | Min | Median | Max | Mean | |||
A1AR bioactivity dataset | Compounds with measured activity for the A1AR | 2774 | A1AR | 4.05 | 6.43 | 10.52 | 0.18 |
A2AAR bioactivity dataset | Compounds with measured activity for the A2AAR | 3123 | A2AAR | 4.00 | 6.91 | 11.00 | 0.18 |
A1AR/A2AAR dataset | Compounds with measured activity for both the A1AR and A2AAR with classification A1AR/A2AAR/dual/non-binder | 1106 | A1AR | 4.33 | 6.52 | 10.52 | 0.19 |
A2AAR | 4.30 | 6.83 | 10.80 | ||||
Semi-selective compounds | Compounds with measured activity for both the A1AR and A2AAR that do not fit into a class | 855 | A1AR | 4.37 | 6.37 | 10.02 | 0.20 |
A2AAR | 4.34 | 7.09 | 10.38 | ||||