Table 3. Descriptions of the Public Data Sets Used in This Paper.
| data set | category | description |
|---|---|---|
| QM7, QM8, QM9 | quantum mechanics | computer-generated quantum mechanical properties |
| ESOL | physical chemistry | water solubility |
| FreeSolv | physical chemistry | hydration free energy in water |
| Lipophilicity | physical chemistry | octanol/water distribution coefficients |
| PDBbind | biophysics | protein binding affinity |
| PCBA | biophysics | assorted biological assays |
| MUV | biophysics | assorted biological assays |
| HIV | biophysics | inhibition of HIV replication |
| BACE | biophysics | inhibition of human β-secretase 1 |
| BBBP | physiology | ability to penetrate the blood-brain barrier |
| Tox21 | physiology | toxicity |
| ToxCast | physiology | toxicity |
| SIDER | physiology | side effects of drugs |
| ClinTox | physiology | toxicity |
| ChEMBL | physiology | biological assays |