Abstract:Macrocycles are interesting
molecules with unique features due
to their conformationally constrained yet flexible ring structure.
This characteristic poses a difficult challenge for computational
modeling studies since they rely on accurate structural descriptions.
In particular, molecular docking calculations suffer from the lack
of ring flexibility during pose generation, which is often compensated
by using pregenerated ligand conformer ensembles. Moreover, receptor
structures are mainly treated rigidly, whi… Show more
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