Not Quite Folded: Challenges in Predicting the hNPS‐hNPSR‐Ile107 Complex With AlphaFold2 Multimer
The model showing higher stability in molecular dynamics simulations and consistency with known structure–activity relationships served as template to design novel hNPS analogues, which revealed the model's inability to capture hNPS bioactive conformation, as most analogues were inactive as agonists.
Valentina Albanese, M. Argentieri, Federica Agosta et al.
· ChemMedChem · 0 citations