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@martinvoegele.bsky.social Sep 9, 2026, 5:32 PM

Now published: We used FEP to classify integrin-binding ligands as "opening" or "closing" which can help design safe small-molecule inhibitors as potential new therapeutics.
doi.org/10.1021/jacs...

#Science #Integrin #DrugDiscovery #CompChem 👨‍💻🧪⚗

A Table of Contents (TOC) graphic illustrating the conformational preference classification of integrin-binding ligands. The left panel shows a thermodynamic cycle where a green ligand binds to a blue "closed integrin" with a free energy of Delta-G closed, or to an orange "open integrin" with a free energy of Delta-G open. A horizontal arrow with a question mark represents the conformational transition between the ligand-bound states, governed by the difference of binding affinities to the respective states. The right panel features a scatter plot ranking ligands along an energy axis from -50 to -10 kcal/mol. A dashed vertical boundary at roughly -18 kcal/mol separates the molecules into two distinct groups based on their conformational impact: "opening ligands" depicted as orange circles at lower energy values, and "closing ligands" depicted as blue squares at higher energy values.

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