Open access
Sep 2026
Can Molecular Docking Predict Guest Orientation in β-Cyclodextrin? A Cross-Docking and DFT Refinement Study
Molecular docking is widely used to predict cyclodextrin host–guest structures, yet its ability to reproduce the directional orientation of asymmetric guests within the β-cyclodextrin (β-CD) cavity has rarely been evaluated systematically. Here, 20 crystallographically characterized 1:1 β-CD complexes containing asymme...
E. Napiórkowska, Konrad Adam Michalik, Ł. Szeleszczuk
· Molecules · 0 citations