Table 4 Theory-based feature combination with the best model performance
From: TB-IECS: an accurate machine learning-based scoring function for virtual screening
Combination | VdW | Hbond | Elec | Hydrophobic | Entropy | Clash |
|---|---|---|---|---|---|---|
Formula | GalaxyDoc-k BP2 | Goldscor-e | NNScore | X-score | SMoG2016 | Chemscore |
Tree-mean | Glide SP | ChemPL-P | Autodoc-k | Glide XP | SMoG2016 | ASP |
Tree-sum | Smina | Smina | NNScore | Glide XP | Glide XP | ChemPLP |
Tree-mean-rank | Glide SP | ChemPL-P | Autodoc-k | Glide XP | Chemscore | Chemscore |
Tree-sum-rank | Smina | Smina | NNScore | Glide XP | SMoG2016 | Chemscore |