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Ligand SASA in Protein Pocket | Sunhwan Jo

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Ligand SASA in Protein Pocket | Sunhwan Jo

An example of computing Ligand SASA (solvent-accessible surface area) in protein pocket using RDKit

https://sunhwan.github.io/blog/2021/02/04/RDKit-Protein-Ligand-SASA.html

commented

Very nice Sunhwan,
I wonder whether you can dig deeper in the ligand atoms and find the one atom with higher solvent accessibility. I am asking because I am trying to write a function that identifies the best position of each complexed PDB ligand to be elongated with minimal danger to alter the geometry of the ligand in the cavity....
Any thought?
Best
Andrea