Table 1.
The basic information of the computational tools supported by the descriptor generation module
| Computational tools | Type of descriptors | No | Types |
|---|---|---|---|
| AffiScore1 | Energy terms | 13 | Empirical |
| ASP1 | Energy terms | 5 | Knowledge empirical |
| AutoDock | Energy terms | 6 | Force field |
| ChemPLP | Energy terms | 11 | Empirical |
| ChemScore | Energy terms | 10 | Empirical |
| DPOCKET | Pocket descriptors | 49 | – |
| DSX | Energy terms | 1 | Knowledge |
| RDKit | ECFP fingerprint | 2048 | – |
| GalaxyDockBP2 | Energy terms | 11 | Empirical |
| Glide SP | Energy terms | 17 | Empirical |
| Glide XP | Energy terms | 27 | Empirical |
| GoldScore | Energy terms | 6 | Force field |
| NNscore | Energy terms | 348 | ML |
| PaDEL | Pubchem fingerprint | 881 | - |
| SMoG2016 | Energy terms | 5 | Knowledge Empirical |
aComputational tools without license restriction are marked in italics