Table 1 Public chemogenomics dataset
From: ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics
ChEMBL | PubChem | ExCAPE-DB | |
|---|---|---|---|
Actives | |||
# SAR data points | 1,259,338 | 439,288 | 1,332,426 |
# Compounds | 566,143 | 263,119 | 593,156 |
Inactives | |||
# SAR data points | 1,530,908 | 68,948,609 | 69,517,737 |
# Compounds | 416,655 | 654,562 | 719,192 |
Total | |||
# SAR data points | 2,790,246 | 69,387,897 | 70,850,163 |
# Compounds | 710,324 | 828,317 | 998,131 |
# Targets | 1644 | 1588 | 1667 |