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. 2021 Jul 22;12:663793. doi: 10.3389/fneur.2021.663793

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Copyright © 2021 Lin, Elbezanti, Schirling, Ahmed, Van Duyne, Cocklin and Klase.

This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner(s) are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

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Binding modes of benzodiazepines to RUNX1. (A) Alprazolam (cyan), diazepam (green), and R05-355 (purple) were predicted to bind at the bound pocket. Alprazolam has the highest POSIT probability (0.99 vs. 0.42 for diazepam and 0.72 for R05-355). (B) Only alprazolam (cyan) and diazepam (green) were predicted to bind at the unbound-RUNX1 pocket. Alprazolam has the highest POSIT probability (0.99 for alprazolam vs. 0.5 for diazepam).