Table 5 Some examples of compounds from dataset for model interpretation.
No. | Structure | LogH50 (Exp.) | Comment |
|---|---|---|---|
Increasing descriptors | |||
261 |
| 1.897627 | Presence of chlorine and aromatic carbons |
264 |
| 1.875061 | |
280 |
| 1.643453 | |
136 |
| 1.778151 | Presence of fluorine |
223 |
| 2.690196 | Presence of aromatic carbon and amine group |
341 |
| 2.50515 | |
332 |
| 2.50515 | |
Decreasing descriptors | |||
110 |
| 0.69897 | Combination of aliphatic oxygen and double bond |
111 |
| 0.69897 | |
109 |
| 0.778151 | |
177 |
| 0.778151 | |
33 |
| 0.845098 |
