Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
Dataset used in the present study.
| Source | Set | Compounds | Active Compounds | Inactive Compounds |
|---|---|---|---|---|
| ChEMBL database (Total compounds: 5252) |
Training set | 3991 | 1201 | 2790 |
| Test set | 998 | 278 | 720 | |
| Ext-1 | 263 | 67 | 196 | |
| Recent research papers (Total compounds: 47) |
Ext-2 | 47 | 18 | 29 |
