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. Author manuscript; available in PMC: 2021 Sep 28.
Published in final edited form as: J Chem Inf Model. 2020 May 27;60(9):4403–4415. doi: 10.1021/acs.jcim.0c00276

Figure 9.

Figure 9.

Ranking of free energy of binding score from Prime MM/GBSA versus experimental binding affinities. For active compounds, scores refer to the crystal structure poses.