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. 2021 Jul 9;9:e11716. doi: 10.7717/peerj.11716

Table 2. Summary of model performance from classification models for ERα and ERβ.

Fingerprint Training set 5-fold cross-validation Testing set
AcTr SnTr SpTr MCCTr AcCV SnCV SpCV MCCCV AcTest SnTest SpTest MCCTest
ERα
2D Atom Pairs 96.78 95.86 97.90 0.94 83.90 84.14 83.61 0.68 84.73 98.57 68.85 0.72
2D Atom Pairs Count 100.00 100.00 100.00 1.00 87.31 87.50 87.08 0.74 97.71 98.57 96.72 0.95
E-state 89.01 89.47 88.48 0.78 83.33 84.95 81.53 0.67 90.08 94.29 85.25 0.80
CDK 96.59 96.82 96.33 0.93 88.83 87.84 90.09 0.78 93.89 100.00 86.89 0.88
CDK Extended 99.24 99.29 99.18 0.98 89.39 89.00 89.87 0.79 94.66 98.57 90.16 0.89
CDK Graph Only 97.34 97.19 97.53 0.95 86.93 86.64 87.29 0.74 86.26 98.57 72.13 0.74
Klekota-Roth 93.56 95.60 91.37 0.87 86.93 89.34 84.38 0.74 90.84 88.57 93.44 0.82
Klekota-Roth Count 95.83 98.15 93.39 0.92 88.83 91.18 86.33 0.78 86.26 81.43 91.80 0.73
MACCS 96.40 96.15 96.69 0.93 84.66 85.31 83.88 0.69 96.95 95.71 98.36 0.94
PubChem 96.40 96.15 96.69 0.93 87.69 86.09 89.82 0.75 94.66 100.00 88.52 0.90
Substructure 92.99 93.93 91.94 0.86 83.52 86.57 80.38 0.67 93.89 97.14 90.16 0.88
Substructure Count 91.28 93.09 89.33 0.83 82.95 85.87 79.92 0.66 93.89 97.14 90.16 0.88
ERβ
2D Atom Pairs 96.68 96.32 98.18 0.90 86.01 87.53 77.11 0.55 88.73 99.10 51.61 0.65
2D Atom Pairs Count 99.65 99.55 100.00 0.99 88.46 90.11 80.41 0.64 92.96 100.00 67.74 0.79
E-state 94.06 94.03 94.17 0.82 87.24 89.45 76.53 0.60 90.14 98.20 61.29 0.69
CDK 99.13 99.11 99.18 0.97 90.03 91.14 84.69 0.69 95.77 98.20 87.10 0.87
CDK Extended 98.95 98.89 99.17 0.97 90.73 92.09 84.62 0.72 94.37 99.10 77.42 0.83
CDK Graph Only 96.85 96.53 98.20 0.91 87.41 89.31 77.89 0.61 91.55 98.20 67.74 0.74
Klekota-Roth 98.25 98.23 98.32 0.95 89.16 90.87 81.19 0.66 94.37 99.10 77.42 0.83
Klekota-Roth Count 98.95 98.89 99.17 0.97 90.38 91.53 85.00 0.70 94.37 99.10 77.42 0.83
MACCS 99.48 99.78 98.41 0.98 88.81 91.18 78.50 0.66 95.07 99.10 80.65 0.85
PubChem 98.25 98.02 99.15 0.95 90.38 91.53 85.00 0.70 92.25 99.10 67.74 0.76
Substructure 95.10 94.67 97.09 0.85 87.94 89.71 79.17 0.62 94.37 99.10 77.42 0.83
Substructure Count 99.30 99.33 99.19 0.98 89.34 91.24 80.77 0.67 95.77 99.10 83.87 0.87