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. Author manuscript; available in PMC: 2021 Mar 15.
Published in final edited form as: Eur J Med Chem. 2020 Feb 11;190:112131. doi: 10.1016/j.ejmech.2020.112131

Figure 3.

Figure 3.

Virtual screening of STEP inhibitors using apo crystal structure (left) and ensemble structures from MSMs (right). Catalytic pockets and cryptic exosite pockets are detected using AlphaSpace and illustrated by green and orange surfaces.