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a) Structural views of pockets of the crystals 2I0J_D (green) and 1X7E_B (magenta) with their cognate ligands. b) Best performing ensemble of 1X7E_B from ALiBERO optimization in light pink (crystals are shown as a reference). The changes in side chains positions of ALiBERO pockets were subtle, yet capable of increasing the recognition of actives in both the training set and the test set.
