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. 2017 Jul 20;32(1):960–967. doi: 10.1080/14756366.2017.1344980

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© 2017 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 2. — (A) SeeSAR visualisation of the binding of NTZ-1006 (blue) and NTZ-1091 (off-white) overlaid onto the crystal structure of the hMAO-B-safinamide complex (PDB: 2V5Z). HYDE visual affinity assessment: green = favourable, red = unfavourable and non-coloured = not relevant for affinity. (B) Bar diagrams representing a semi-quantitative decomposition of enthalpic (ΔH: sum of interactions) and entropic part (−TΔS: sum of desolvation terms) for all heavy atoms of the Gibbs free energy (ΔG, kJ/mol) of tested compounds in comparison to the reference MAO-B inhibitor safinamide (SAF).