Table 1. List of Optimization Objectives and Three Weight Patterns for Multiobjective Optimization.
| weight |
||||
|---|---|---|---|---|
| category | objective | prediction/calculation | target-only | selectivity |
| inhibitory activity | target protein | LightGBM | 8 | 8 |
| eight off-target proteins | LightGBM | 0 | 1a | |
| pharmacokinetics | solubility | LightGBM | 1 | 1 |
| permeability | LightGBM | 1 | 1 | |
| metabolic stability | LightGBM | 1 | 1 | |
| other property | SAScore | RDKit | 1 | 1 |
| QED | RDKit | 1 | 1 | |
| MW | RDKit | 1 | 1 | |
| toxicity | LightGBM | 1 | 1 | |
| tox alert | RDKit | 1 | 1 | |
| ChEMBL structure | RDKit | 1 | 1 | |
a
In the selectivity pattern, the objective function and the weights for off-target proteins were designed to reduce their inhibitory activities.