Table 3.
Case number | Ion channel data use combination | Accuracy (%) |
Kappa value |
Sensitivity (%) |
Specificity (%) |
Positive predictive value (%) |
Negative predictive value (%) |
---|---|---|---|---|---|---|---|
1 | IonWorks/FLIPR data, multiple channel block, fitting for IC50 value (121 compounds) | 69.4 (60.7–76.9) |
0.13 (−0.10–0.37) |
29.0 (16.1–46.6) |
83.3 (74.3–89.6) |
37.5 (24.7–52.3) |
77.3 (68.0–84.5) |
2 | IonWorks/FLIPR data, multiple channel block, fitting for IC50 value & Hill coefficient (121 compounds) | 71.1 (62.4–78.4) |
0.23 (0.02–0.45) |
41.9 (26.4–59.2) |
81.1 (71.8–87.9) |
43.3 (30.0–57.8) |
80.2 (70.9–87.1) |
3 | IonWorks/FLIPR data, multiple channel block including KCNQ1 interactions, fitting for IC50 value (121 compounds) | 69.4 (60.7–76.9) |
0.13 (−0.10–0.37) |
29.0 (16.1–46.6) |
83.3 (74.3–89.6) |
37.5 (25.0–51.9) |
77.3 (68.0–84.5) |
4 | PatchXpress data, hERG block only, fitting for IC50 value (77 compounds) | 76.6 (66.0–84.7) |
0.00 (−0.40–0.40) |
0.00 (0.00–17.6) |
100 (93.9–100) |
– | 76.6 (66.0–84.7) |
5 | PatchXpress data, multiple channel block, fitting for IC50 value (77 compounds) | 76.6 (66.0–84.7) |
0.26 (−0.04–0.56) |
33.3 (16.3–56.3) |
89.8 (79.5–95.3) |
50.0 (31.8–68.2) |
81.5 (70.4–89.1) |
6 | PatchXpress data, multiple channel block, fitting for IC50 value & Hill coefficient (77 compounds) | 75.3 (64.6–83.6) |
0.24 (−0.06–0.54) |
33.3 (16.3–56.3) |
88.1 (77.5–94.1) |
46.2 (29.3–63.9) |
81.3 (70.0–88.9) |
7 | PatchXpress data, multiple channel block, fitting for IC50 value, one-dimensional simulation (77 compounds) | 72.7 (61.9–81.4) |
0.22 (−0.06–0.51) |
38.9 (20.3–61.4) |
83.1 (71.5–90.5) |
41.2 (26.5–57.6) |
81.7 (70.1–89.4) |
8 | QSAR data, multiple channel block (372 compounds) | 79.8 (75.5–83.6) |
0.10 (−0.09–0.28) |
14.1 (7.58–24.6) |
93.5 (90.2–95.8) |
31.0 (26.1–36.5) |
84.0 (79.7–87.5) |