Table 1.
Descriptors used in the construction of DUD-E and MUV.
| DUD-E | MUV |
|---|---|
| molecular weight | |
| number of hydrogen bond acceptors | number of hydrogen bond acceptors |
| number of hydrogen bond donors | number of hydrogen bond donors |
| number of rotatable bonds | |
| logP | logP |
| net charge | |
| number of all atoms | |
| number of heavy atoms | |
| number of boron atoms | |
| number of bromine atoms | |
| number of carbon atoms | |
| number of chlorine atoms | |
| number of fluorine atoms | |
| number of iodine atoms | |
| number of nitrogen atoms | |
| number of oxygen atoms | |
| number of phosphorus atoms | |
| number of sulfur atoms | |
| number of chiral centers | |
| number of ring systems | |
| 6 features | 17 features |