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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