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Updated: Oct 22, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
Published on: January 26, 2024
In silico peptide-directed ligand design complements experimental peptide-directed binding for protein-protein
Lesley Ann Howell1, Andrew Michael Beekman2
1School of Biological and Chemical Sciences, Queen Mary University of London Mile End Road London E1 4NS UK L.Howell@qmul.ac.uk.
Abstract:
Using the protein-protein interaction of Mcl-1/Noxa, two methods for efficient modulator discovery are directly compared. In silico peptide-directed ligand design is evaluated against experimental peptide-directed binding, allowing for the discovery of two new inhibitors of Mcl-1/Noxa with cellular activity. In silico peptide-directed ligand design demonstrates an in vitro hit rate of 80% (IC50 < 100 μM). The two rapid and efficient methods demonstrate complementary features for protein-protein interaction modulator discovery.
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