public static Simulation SimulationFrom(Individual individual, Compound compound,
ApplicationProtocol protocol, SimulationConfiguration configuration, IEnumerable <ParameterVariationSet> parameterVariationSets)
{
var simulation = new Simulation {
Individual = individual
};
simulation.Compounds.Add(compound);
simulation.ApplicationProtocols.Add(protocol);
simulation.Configuration = configuration;
simulation.ParameterVariationSets = new List <ParameterVariationSet>(parameterVariationSets);
return(simulation);
}
public static Compound Compound()
{
var comp = new Compound
{
Lipophilicity = 3,
FractionUnbound = 0.8,
MolWeight = 4E-7,
F = 1,
SolubilityAtRefpH = 100
};
comp.PkaTypes.Add(new PkaType {
Type = CompoundType.Acid.ToString(), Value = 8
});
return(comp);
}
private void createIV_2()
{
var batchCompound = new Compound()
{
Lipophilicity = 4.4,
FractionUnbound = 0.002,
MolWeight = 296 * 1e-9,
Cl = 2,
PkaTypes = { new PkaType {
Type = "Acid", Value = 4.20
} },
SolubilityAtRefpH = 2.37 * 1e-6,
RefpH = 7,
SystemicProcesses =
{
new SystemicProcess
{
SystemicProcessType = "Hepatic",
InternalName = "LiverClearance",
DataSource = "Paper",
Species = CoreConstants.Species.Human,
ParameterValues = { { CoreConstants.Parameter.SPECIFIC_CLEARANCE, 167.6 } }
},
new SystemicProcess
{
SystemicProcessType = "Renal",
InternalName = "KidneyClearance",
DataSource = "Paper",
Species = CoreConstants.Species.Human,
ParameterValues = { { CoreConstants.Parameter.SPECIFIC_CLEARANCE, 3.52 } }
}
},
CalculationMethods = { CoreConstants.CalculationMethod.RodgerAndRowland }
};
var compound = _task.MapFrom <Core.Model.Compound>(batchCompound).WithName(COMPOUND_NAME);
_task.AddBuildingBlockToProjectAndSave(compound, _outputFolder, "IV_2");
}
