Table 1.
Model validation and predictive analysis. Validation was performed on a dataset obtained from Delivoria-Papadopoulos et al., 2011 and our current work. Specifically, the effect of PP2 was used for validative analysis. The percentage change from Hx to Hx + PP2 conditions were calculated and compared between experimental and simulation data. Experimental trends were qualitatively assessed as match or mismatch. Effect accuracy was calculated based on comparison between PP2 effects as seen in experimental and simulation data. Depending on model prediction compared to experimental data, effects were labeled as either an ‘overstimate’ or ‘underestimate’
| Molecule | Experimental data | Simulation data | Trend match/mismatch | Accuracy (Effect of PP2) | ||
|---|---|---|---|---|---|---|
| Hx to Hx + PP2 (% change w.r.t Hx) | Hx to Hx + PP2 (% change w.r.t Hx) | |||||
| change | trend | change | trend | |||
| Validation analyses | ||||||
| Nuclear Ca2+ | -28.07 | ▼ | -44.85 | ▼ | Match | 40.22%; overestimate |
| Activated Ca2+/CaM | -63.22 | ▼ | -43.63 | ▼ | Match | 69.01%; underestimate |
| Activated CaMKIV | -59.10 | ▼ | -65.27 | ▼ | Match | 89.56%; overestimate |
| Activated CREB | -36.84 | ▼ | -91.20 | ▼ | Match | 47.56%; overestimate |
| Predictive analysis (test validation) | ||||||
| Activated CaMKK(2) | -42.81 | ▼ | -42.38 | ▼ | Match | 99.0%; underestimate |