Table 1.
Listed are the ISL parameters and the values used for this work.
| Parameter | Value | Description |
|---|---|---|
| StepsPerCycle | 2 | # of model steps in 1 simulation cycle |
| SSTypeRatio | 0.550 | Ratio of short, wide SS to long, narrow SS |
| DirSinCirc | 24 | Width of short, wide SS |
| DirSinLenAlpha | 1.000 | Gamma distribution shape parameter |
| DirSinLenBeta | 0.085 | Gamma distribution scale parameter |
| DirSinLenShift | 0.000 | Scalar shift parameter |
| TortSinCirc | 10 | Width of long, narrow SS |
| TortSinLenAlpha | 8.000 | Gamma distribution shape parameter |
| TortSinLenBeta | 0.075 | Gamma distribution scale parameter |
| TortSinLenShift | -10.000 | Scalar shift parameter |
| SinusoidTurbo | 0.250 | Ratio of forward to zero bias for compound random walk |
| CoreFlowRate | 1 | # SS grid points per cycle compound moves in the Core and the bilecanal |
| BileCanalCirc | 1 | Thickness of the bilecanal in SS grid points |
| S2EJumpProb | 0.850 | Likelihood a compound will move from Space A to Space B |
| E2SJumpProb | 0.150 | Likelihood a compound will move from Space B to Space A |
| E2DJumpProb | 0.850 | Likelihood a compound will move from Space A to Space C |
| D2EJumpProb | 0.150 | Likelihood a compound will move from Space C to Space B |
| ECDensity | 0.900 | Fraction of Space B points filled with endothelial cells |
| HepDensity | 0.900 | Fraction of Space C points filled with hepatocytes |
| BindersPerCellMin/Max | 125/125 | Uniformly distributed # of binder objects in each cell |
| MetabolismProb | 0.200 | Likelihood a bound compound will be metabolized |
| SoluteBindingProb | 0.750 | Likelihood an intracellularcompound will be bound |
| SoluteBindingCycles | 15 | # of cycles a compound is bound |
| SoluteScale | 1.0 | Scaling from ISL to wet-lab dose fraction |
| MembraneCrossing | No/Yes | Whether compound crosses cell membranes |
| BileRatio | 0%/50% | Percent of compound that goes back into cell vs. bile |
| Dosage | 5,000 | Generate and insert this many compound objects |
| DosageCycle | 2 | Simulation cycle at which to inject the compound |