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. Author manuscript; available in PMC: 2022 Oct 1.
Published in final edited form as: Nat Protoc. 2021 Sep 24;16(10):4799–4832. doi: 10.1038/s41596-021-00597-z

Fig. 3 ∣. Control sets for retrospective docking calculations.

Fig. 3 ∣

For DUDE-Z decoys, properties of the decoys are either forced to match (green) or be different (red). Properties that are neither selected for or against are highlighted in yellow. In the Extrema set, the charge state is explicitly sampled.