Ligand entropy is hard but should not be ignored

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Abstract

Good binding poses and affinities predicted by docking can be calculated accurately if proper care is taken. Accounting for the entropic penalty to the binding energy due to restriction of conformational freedom in flexible ligands on binding is computationally difficult but very important for obtaining reliable ranking of ligand binding affinities to specific protein targets.

Original languageEnglish
Pages (from-to)4421-4423
Number of pages3
JournalJournal of Chemical Information and Modeling
Volume60
Issue number10
DOIs
Publication statusPublished - 26 Oct 2020

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