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While the last values derived from ccp4 programs are always empty:
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</style>
interface
Num_intf_residues
Polar
Hydrophobhic
Charged
contact_pairs
sc
hb
sb
int_solv_en
int_area
pi_score
pdb
pvalue
We must fix this and (partially) remove ccp4 values that are not informative (polar,hydrophobic,charged,etc?).
We may also consider removing pDockQ/mpDocQ.
PyRosetta
The typical binding energies from pyRosetta are huge negative numbers expressed in Rosetta arbitrary units. These units correlate with Gibbs free energy, but to convert these numbers to more standard energy units like J/mol or kcal/mol, one must calibrate these numbers using, e.g., experimental data.
As it might be too complicated and beyond the scope of AP, we can calibrate using some complexes with very well-known strong affinity (e.g. this https://www.rcsb.org/structure/1STP). Then, we can calibrate the rosetta units to the range [0,1].
The text was updated successfully, but these errors were encountered:
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<style> </style>While the last values derived from ccp4 programs are always empty:
<style> </style>We must fix this and (partially) remove ccp4 values that are not informative (polar,hydrophobic,charged,etc?).
We may also consider removing pDockQ/mpDocQ.
PyRosetta
The typical binding energies from pyRosetta are huge negative numbers expressed in Rosetta arbitrary units. These units correlate with Gibbs free energy, but to convert these numbers to more standard energy units like J/mol or kcal/mol, one must calibrate these numbers using, e.g., experimental data.
As it might be too complicated and beyond the scope of AP, we can calibrate using some complexes with very well-known strong affinity (e.g. this https://www.rcsb.org/structure/1STP). Then, we can calibrate the rosetta units to the range [0,1].
The text was updated successfully, but these errors were encountered: