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. Author manuscript; available in PMC: 2022 Nov 14.
Published in final edited form as: Living J Comput Mol Sci. 2022 Aug 30;4(1):1497. doi: 10.33011/livecoms.4.1.1497

Figure 2. Five ligand pairs (A, B) for different targets (with each pair for a single target) having structural differences which can be challenging to simulate.

Figure 2.

(A) Eg5: charge change, (B) SHP2: charge move, (C) PDE10: linker change, (D) HIF2α: ring creation, (E) CDK8: ring size change.