primaryodors / primarydock

PrimaryOdors.org molecular docker.
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Preferentially coordinate ligand aldehydes to basic side chains. #262

Closed electronicsbyjulie closed 1 year ago

electronicsbyjulie commented 1 year ago

When possible, the best binding algorithm will now attempt to pair aldehyde ligand moieties with basic side chains of the protein, specifically lysine, arginine, and histidine.

No changes affecting the dock iterations.