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. 2020 May 2;34(10):1013–1026. doi: 10.1007/s10822-020-00314-0

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© The Author(s) 2020

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Fig. 7 — Rationalizing an error of a GB regression model. For a compound with high potency against muscarinic acetylcholine receptor M3, the potency value was ~ 1000-fold under-predicted by the GB model. SHAP identifies features making strong positive contributions to the prediction that are mapped onto the compound (left). By contrast, features with strongest negative contributions to potency prediction are absent in the compound. The corresponding atom environments are shown on the right