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. Author manuscript; available in PMC: 2022 Oct 24.
Published in final edited form as: Chem Biol Drug Des. 2020 Mar 13;95(6):584–599. doi: 10.1111/cbdd.13671

Figure 1: Structure-based virtual screening workflow to identify small molecule inhibitors of the HER2-FAK interaction.

Figure 1:

(A) Workflow of virtual screening, starting from testing the 200,000-compound library through three increasing levels of GLIDE docking (Schrödinger, Inc.) in order to determine 20 top virtual hits for in vitro testing. The HER2-FAK pocket (PDB 2AL6) that was used for virtual screening experiments is shown in green, with key residue Tyr-397 colored in magenta. Docking poses of the top-100 ranked virtual hits are shown in cyan.