Figure 2. Munc18‐1‐binding small molecules identified in the in silico screen.

Localization of three binding sites is shown in the Munc18‐1 tertiary structure (bottom right). Three potential binding sites, identified computationally by searching for pockets with favorable steric and electrostatic properties, were screened with the ZINC library. Chemical structures of top hits for each binding site are shown. Each compound was assigned a number for all following analyses (compound 1 = levetiracetam).