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 |