Table 2 Summary of FEP+ and Prime statistics in predicting mutational resistance or sensitivity to FDA-approved TKIs
Dataset | Method | N quant | MUE (kcal mol−1) | RMSE (kcal mol−1) | N class | Accuracy | Specificity | Sensitivity |
|---|---|---|---|---|---|---|---|---|
all | FEP+ | 142 | \(0.79_{0.67}^{0.92}\) | \(1.07_{0.89}^{1.26}\) | 144 | \(0.88_{0.82}^{0.93}\) | \(0.94_{0.89}^{0.98}\) | \(0.47_{0.25}^{0.69}\) |
all | Prime | 142 | \(1.14_{0.93}^{1.35}\) | \(1.70_{1.40}^{1.98}\) | 144 | \(0.73_{0.66}^{0.80}\) | \(0.76_{0.69}^{0.84}\) | \(0.53_{0.30}^{0.76}\) |
xtals | FEP+ | 129 | \(0.82_{0.69}^{0.95}\) | \(1.11_{0.91}^{1.30}\) | 131 | \(0.87_{0.81}^{0.92}\) | \(0.93_{0.88}^{0.97}\) | \(0.50_{0.29}^{0.74}\) |
xtals | Prime | 129 | \(1.16_{0.96}^{1.37}\) | \(1.72_{1.41}^{2.00}\) | 131 | \(0.72_{0.64}^{0.79}\) | \(0.75_{0.67}^{0.83}\) | \(0.50_{0.25}^{0.73}\) |
axitinib | FEP+ | 26 | \(0.70_{0.50}^{0.93}\) | \(0.91_{0.64}^{1.14}\) | 26 | \(0.85_{0.69}^{0.96}\) | \(0.85_{0.69}^{0.96}\) | NA |
axitinib | Prime | 26 | \(1.05_{0.53}^{1.71}\) | \(1.85_{0.96}^{2.61}\) | 26 | \(0.88_{0.73}^{1.00}\) | \(0.88_{0.73}^{1.00}\) | NA |
bosutinib | FEP+ | 21 | \(0.96_{0.55}^{1.42}\) | \(1.41_{0.77}^{1.97}\) | 21 | \(0.76_{0.57}^{0.95}\) | \(0.88_{0.71}^{1.00}\) | \(0.25_{0.00}^{1.00}\) |
bosutinib | Prime | 21 | \(1.13_{0.60}^{1.83}\) | \(1.80_{0.92}^{2.62}\) | 21 | \(0.81_{0.62}^{0.95}\) | \(0.82_{0.62}^{1.00}\) | \(0.75_{0.00}^{1.00}\) |
dasatinib | FEP+ | 20 | \(0.76_{0.49}^{1.13}\) | \(1.07_{0.59}^{1.57}\) | 21 | \(0.90_{0.76}^{1.00}\) | \(0.94_{0.79}^{1.00}\) | \(0.80_{0.33}^{1.00}\) |
dasatinib | Prime | 20 | \(1.05_{0.61}^{1.54}\) | \(1.48_{0.95}^{1.92}\) | 21 | \(0.86_{0.71}^{1.00}\) | \(0.88_{0.69}^{1.00}\) | \(0.80_{0.33}^{1.00}\) |
imatinib | FEP+ | 20 | \(0.82_{0.53}^{1.15}\) | \(1.09_{0.69}^{1.43}\) | 21 | \(0.86_{0.71}^{1.00}\) | \(1.00_{1.00}^{1.00}\) | \(0.40_{0.00}^{0.83}\) |
imatinib | Prime | 20 | \(1.32_{0.91}^{1.81}\) | \(1.69_{1.15}^{2.26}\) | 21 | \(0.43_{0.24}^{0.67}\) | \(0.50_{0.25}^{0.75}\) | \(0.20_{0.00}^{0.67}\) |
nilotinib | FEP+ | 21 | \(0.82_{0.57}^{1.12}\) | \(1.06_{0.69}^{1.39}\) | 21 | \(0.86_{0.67}^{1.00}\) | \(0.94_{0.80}^{1.00}\) | \(0.50_{0.00}^{1.00}\) |
nilotinib | Prime | 21 | \(1.50_{1.06}^{1.97}\) | \(1.86_{1.43}^{2.25}\) | 21 | \(0.48_{0.24}^{0.67}\) | \(0.53_{0.29}^{0.75}\) | \(0.25_{0.00}^{1.00}\) |
ponatinib | FEP+ | 21 | \(0.87_{0.62}^{1.16}\) | \(1.09_{0.70}^{1.46}\) | 21 | \(1.00_{1.00}^{1.00}\) | \(1.00_{1.00}^{1.00}\) | NA |
ponatinib | Prime | 21 | \(0.94_{0.50}^{1.54}\) | \(1.57_{0.69}^{2.44}\) | 21 | \(0.81_{0.62}^{0.95}\) | \(0.81_{0.62}^{0.95}\) | NA |
Glide | FEP+ | 13 | \(0.50_{0.26}^{0.78}\) | \(0.69_{0.35}^{0.97}\) | 13 | \(0.92_{0.77}^{1.00}\) | \(1.00_{1.00}^{1.00}\) | \(0.00_{0.00}^{0.00}\) |
Glide | Prime | 13 | \(0.91_{0.39}^{1.56}\) | \(1.45_{0.54}^{2.22}\) | 13 | \(0.85_{0.62}^{1.00}\) | \(0.83_{0.58}^{1.00}\) | \(1.00_{0.00}^{1.00}\) |
