• DynaBiS: A Hierarchical Sampling Algorithm to Identify Flexible Binding Sites for Large Ligands and Peptides

    3 days ago - By Wiley

    Abstract
    Knowing the ligand or peptide binding site in proteins is highly important to guide drug discovery, but experimental elucidation of the binding site is difficult. Therefore, various computational approaches have been developed to identify potential binding sites in protein structures. However, protein and ligand flexibility are often neglected in these methods due to efficiency considerations despite the recognition that protein-ligand interactions can be strongly affected by mutual structural adaptations. This is particularly true if the binding site is unknown, as the screening...
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