Skip to main content

Table 6 Cross-validation performance of 17 target class-specific RF activity prediction models on the core dataset

From: LigTMap: ligand and structure-based target identification and activity prediction for small molecular compounds

Target Class

Pearson’s Correlation Coefficient

RMSE (− log M)

HIV

0.81 ± 0.01

1.28 ± 0.03

Beta-secretase

0.75 ± 0.01

0.97 ± 0.03

Ligase

0.73 ± 0.01

1.26 ± 0.03

TB

0.67 ± 0.02

1.24 ± 0.03

Transferase

0.67 ± 0.01

1.30 ± 0.02

Kinase

0.66 ± 0.06

1.18 ± 0.01

HCV

0.65 ± 0.02

1.22 ± 0.04

Bromodomain

0.65 ± 0.02

0.93 ± 0.02

Carbonic anhydrase

0.64 ± 0.02

1.23 ± 0.04

Anticoagulant

0.63 ± 0.02

1.37 ± 0.03

Hydrolase

0.62 ± 0.02

1.42 ± 0.03

Helicobacter pylori

0.60 ± 0.11

1.44 ± 0.19

Influenza

0.59 ± 0.05

1.77 ± 0.08

Diabetes

0.53 ± 0.03

1.05 ± 0.03

Isomerase

0.53 ± 0.03

1.38 ± 0.01

Peroxisome

0.48 ± 0.07

0.99 ± 0.10

Estrogen

0.47 ± 0.07

1.12 ± 0.05

Average

0.61

1.23