TABLE 5.
Predictions concerning cardiotoxicity obtained using Pred-hERG 4.2 computational tool and concerning skin sensitization potential obtained using the Bayesian consensus model under Pred-Skin3.0 tool for the investigated oligomers.
| Oligomer/Properties | Cardiotoxicity potency (confidence) | Skin sensitization potential (Bayesian outcome) |
| O3HB 1U | Non-cardiotoxic (1) | Non-sensitizer |
| O3HB 2U | Non-cardiotoxic (0.9) | Non-sensitizer |
| O3HB 3U | Non-cardiotoxic (0.8) | Non-sensitizer |
| O3HB 4U–8U | Non-cardiotoxic (0.7) | Non-sensitizer |
| O3HB 16U–32U | Too big to be computed | Non-sensitizer |
| O4HB 1U | Non-cardiotoxic (0.9) | Too big to be computed |
| O4HB 2U–20U | Non-cardiotoxic (0.7) | Non-sensitizer |
| O4HB 24U–32U | Too big to be computed | Non-sensitizer |
| O3HV 1U | Non-cardiotoxic (0.9) | Non-sensitizer |
| O3HV 2U | Non-cardiotoxic (0.8) | Non-sensitizer |
| O3HV 3U | Non-cardiotoxic (0.7) | Too big to be computed |
| O3HV 4U–8U | Non-cardiotoxic (0.6) | Non-sensitizer |
| O3HV 16U–32U | Too big to be computed | Non-sensitizer |
| O4HV 1U | Non-cardiotoxic (0.9) | Non-sensitizer |
| O4HV 2U | Non-cardiotoxic (0.9) | Non-sensitizer |
| O4HV 3U–16U | Non-cardiotoxic (0.6) | Non-sensitizer |
| O4HV 20U–32U | Too big to be computed | Too big to be computed |
| O3HVB, O3HBV | Non-cardiotoxic (0.8) | Non-sensitizer |
| O3HVBV, O3HBVB | Non-cardiotoxic (0.7) | Non-sensitizer |
| O3HVBVB, O3HBVBV | Non-cardiotoxic (0.6) | Non-sensitizer |
| O4HBV | Non-cardiotoxic (0.8) | Non-sensitizer |
| O4HVB | Non-cardiotoxic (0.7) | Too big to be computed |
| O4HBVB, O4HBVV, O4HVBV, O4HVBB | Non-cardiotoxic (0.6) | Non-sensitizer |
The confidence of predictions obtained using Pred-hERG4.2 is also illustrated. Abbreviations are used as explained in Figure 2.