Table 1. Overview of the drug–target interaction dataset for model training and external validation.
| Activatory DTIs | Inhibitory DTIs | |||||
|---|---|---|---|---|---|---|
| No. of compounds | No. of targets | No. of DTIs | No. of compounds | No. of targets | No. of DTIs | |
| Internal sets | ||||||
| Original dataset | 457 | 87 | 513 | 6,789 | 702 | 8,328 |
| Additional dataset | 887 | 186 | 1,242 | 6,781 | 332 | 9,545 |
| Integrated dataset | 1,265 | 273 | 1,755 | 12,259 | 1,034 | 17,873 |
| External sets | ||||||
| DrugBank* | 374 | 172 | 808 | 1,217 | 909 | 4,267 |
| LIT-PCBA | 130,412 | 3 | 30/318,066# | 302,567 | 12 | 10,003/2,480,671# |
*A dataset with only DTIs unseen in the TTD dataset.
#Number of active and inactive DTIs.