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. Author manuscript; available in PMC: 2021 Jan 30.
Published in final edited form as: J Comput Chem. 2019 Nov 13;41(3):247–257. doi: 10.1002/jcc.26095

Figure 1:

Figure 1:

Graphs of two different perturbation designs of 20 ligands. (a) Design A, star-shaped, (b) Design B, tree-shaped. Ligand 1 is the reference. There is a total of 19 perturbations in both designs.