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. Author manuscript; available in PMC: 2020 Dec 21.
Published in final edited form as: J Chem Inf Model. 2019 May 8;59(6):2952–2963. doi: 10.1021/acs.jcim.9b00217

Figure 5.

Figure 5.

FEL of molecular shape at T = 300 K for each compound and solvent. Each vertex, top left, top right and bottom represents a rod, sphere and disk, respectively. Annotated above for the permeability class defined in Table 1. (a) is in cyclohexane, (b) in chloroform, and (c) in water. The contour lines for PMF = 1.0, 2.0, 3.0, and 4.0 kcal/mol are plotted as white, yellow, sky-blue, and black lines, respectively. (d) FlexFEL values for each compound and solvent defined by the molecular shape plane.