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. 2014 Sep 2;7:23–36. doi: 10.2147/AABC.S63749

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© 2014 Shityakov and Förster. This work is published by Dove Medical Press Limited, and licensed under Creative Commons Attribution – Non Commercial (unported, v3.0) License

The full terms of the License are available at http://creativecommons.org/licenses/by-nc/3.0/. Non-commercial uses of the work are permitted without any further permission from Dove Medical Press Limited, provided the work is properly attributed.

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AutoDock (Scripps Research Institute, San Diego, CA, USA) rigid-flexible molecular docking of BBB-ChT-active compounds (44 molecules) into the binding site of the ChT1 homology model.

Notes: The molecular surface is divided by the frontal plane to visualize the protein pore. Hydrogen bonds are omitted for clarity. Red and blue colors show negative and positive potentials, while the zero potential is in white. Hydrogen atoms are omitted for clarity.

Abbreviations: BBB-ChT, blood–brain barrier choline transporter; ChT1, choline transporter 1.