From: Random-forest model for drug–target interaction prediction via Kullback–Leibler divergence
2D KLD-RF* | 3D KLD-RF | |||
---|---|---|---|---|
Molecular representation | Morgan 2D | E3FP (Omega Conf) | E3FP (Omega Conf) | E3FP (Rdkit Conf) |
Number of KLD feature vectors | 16 | 17 | 17 | 17 |
Number of targets | 17 | 17 | 17 + 1(out-of-set) | 17 |
Out-of-bag score estimate | 0.786 | 0.876 | 0.874 | 0.811 |
Mean accuracy score | 0.794 | 0.882 | 0.884 | 0.815 |