choderalab/assaytools

Determine depency of delG error on dPstated

sonyahanson opened this issue · 1 comments

Tested the effect of changing dPstated = 0.35 * inputs['Pstated'] to dPstated = 0.15 * inputs['Pstated']. Interestingly, this removed the long tails for the Src-Erlotonib fits, changing them from this (dPstated = 0.35 * inputs['Pstated']):

src-erlotinib-ef_binding_iter0

to this (dPstated = 0.15 * inputs['Pstated']):

src-erlotinib-ef_binding_iter0

Similarly for the same number of iterations, running the same job three times gives more consistent answers with dPstated at 0.15, changing this (dPstated = 0.35 * inputs['Pstated']):

comparing_src_geferl_3iter

to this (dPstated = 0.15 * inputs['Pstated']):
comparing_src_geferl_3iter

This is very interesting!

dPstate =0.15 can still be a realistic number. I wonder what would happen if you make uncertainty in protein concentration absurdly low. Something like dPstate =0.01 or 0.001. I wonder if fitting the model will get more difficult or will DeltaG uncertainties get narrower and narrower making the model look better (perhaps wrongly).