Accurate Prediction of Cucurbituril Binding Affinities from Guest Molecular Formulae

Key Points

• The aim is to accurately predict the binding affinities of ammonium salts for cucurbituril based on molecular formulae.
• Determined binding affinities using isothermal titration calorimetry (ITC)
• Utilized three empirical models for predictions
• Focused on 24 ammonium salts
• Accurate predictions of binding affinities were achieved with the empirical models
• Demonstrated correlation between molecular formulae and binding strength
• Predictions do not rely on the macrocycle's structural details