Dose Predictions Using MMVSola

[mattodd]

With the most recent data incoming (#27 #26 ) and the original data on the compound, it should be possible to do dose predictions for OSM-S-106 using MMVSola.

We'd need to extract the data we need. An alternative is that it looks like Sola can take a Science Cloud input file. @edwintse would you mind checking on Science Cloud for OSM-S-106 (which is MMV025100) to see if a file can be downloaded? There may be different batches, and I don't know if that complicates matters, but see what's there.

Sample numbers needed by Sola (which we can collate here)
HUMAN
% plasma binding (0-100)
Blood to plasma ratio set at 1
LogD
Hep. CLint (µL/min/10^6 cells)
Mic. CLint (µL/min/mg)

RAT
% plasma binding (0-100)
Plasma CL (mL/min/kg)
Plasma VSS (L/kg)
Hep. CLint (µL/min/10^6 cells)
Mic. CLint (µL/min/mg)

MOUSE
% plasma binding (0-100)
Plasma CL (mL/min/kg)
Plasma VSS (L/kg)
Hep. CLint (µL/min/10^6 cells)
Mic. CLint (µL/min/mg)

DOSING AND PD DATA
Simulated Dose (mg) (set at 100 default)
NF54 72h IC50 (nM)
Hill slope
Log10 in-vitro PRR / 48h
Molecular Weight (Da)
% Albumax Binding (0-100)
SCID EC50 [ng/mL]
Hill Slope in SCID