I am trying to calculate SASA scoring function using dock 6.7. However, I am confused about the interpretation of the score.
I have obtained:
SA_Descriptor Score: 14.15
How could I interpret it? What do highest scores mean? What do slowest scores mean?
I would really appreciate all the help that can be provided!
From the Dock 6 documentation:
"SASA_Score:
#percentage of ligand exposed times 100"
So your SASA_Descriptor Score of 14.15 is telling you that just over 14% of the molecule is exposed to ligand (or that just under 86% is buried in the receptor).
Higher scores mean that more of your molecule is sticking out into water. Lower scores mean that more of the molecule is buried in the protein. For drug applications, you'll probably want to go with the lowest score when choosing an ideal molecule to pursue. Natural ligands lying on surface grooves might have very different priorities when deciding on an optimum pose. So which score is 'best' will depend upon what question you're asking.
Dear William, thank you very much for your answer. It really helps a lot.
I was wondering if you could help me with just one more question. When you say that "just over 14% of the molecule is exposed to ligand" you mean that just 14% of the ligand is exposed to water, right?
Thanks in advance for all the help that will be provided.
Hugs,
Stellamaris
Thank you svery much William. I really appreciate it. I hope you have a good day!
Hugs
Stellamaris
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