Predictive in silico Screening to Determine Vector-Mediated Transport Properties for the Blood-Brain Barrier Choline Transporter

Abstract
The molecular docking methods were applied to determine energetic profiles (ΔG) and correlate them to the experimental binding modes. We report strong correlation of ΔG values with number of heavy atoms in the molecule. The molecular docking methods were able to predict almost all active compounds except for those with low number of heavy atoms, which limits rotational degrees of freedom. Knowledge gained from this study is useful to better understand the BBBCHT as well as can be used in medicinal chemistry programs targeting this transporter.