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. 2017 Aug 4;57(9):2294–2308. doi: 10.1021/acs.jcim.7b00222

Figure 3.

Figure 3

Propagation of weights Wi for four poses of a compound as a function of α or β model parameter, as obtained by solving the iLIE equation on a fixed grid of α and β parameters and focusing on the grid region where the difference between ΔGpred and experimentally observed ΔGobs is smaller than 5 kJ mol–1.