RDkit users,
Is there a RDkit descriptor (or code) to determine the largest number of
contiguous
rotatable bonds in a small molecule?
Hmmm... it seems likely that ligand conformational flexibility might be
somehow related to the entropy component of ligand binding. Has anyone made
a plot of the experimental TdS term from calorimetry vs. any number of
computational measures of ligand flexibility? Any correlation?
Regards,
Jim Metz
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