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. Author manuscript; available in PMC: 2021 Dec 8.
Published in final edited form as: J Chem Theory Comput. 2020 Nov 17;16(12):7895–7914. doi: 10.1021/acs.jctc.0c00830

Figure 4.

Figure 4.

Two MSLD systems used to model ligands in the HSP90 dataset. Panel a shows the HSP90–1 system with two sites. Panel b shows the HSP90–2 system also with two sites. Inset shows the partly occluded binding pocket near site 1. The core ligand is shown on top.