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. Author manuscript; available in PMC: 2012 Jun 27.
Published in final edited form as: J Chem Inf Model. 2011 May 13;51(6):1393–1404. doi: 10.1021/ci200077t

Figure 7.

Figure 7

Calculated intramolecular hydrophobic-polar interaction terms for the 1000 collected conformations of eribulin and ER-076349 during their simulated binding to β-tubulin. In frame 1, each ligand starts at a position that is 20 Å away from its docked pose in the binding site on β-tubulin, and in frame 1000, each ligand assumes its docked pose in the binding pocket at a position described as 0 Å. Based on the HINT program,32 the hydrophobic-polar term is characterized by a negative value. Higher negative values indicate a larger magnitude of unfavorable atom-to-atom interactions.