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Ligand SASA in Protein Pocket | Sunhwan Jo #5

Open utterances-bot opened 1 year ago

utterances-bot commented 1 year ago

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

agiani99 commented 1 year ago

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