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Fig. 2 | BMC Bioinformatics

Fig. 2

From: Correcting the impact of docking pose generation error on binding affinity prediction

Fig. 2

Box plots of performance of the four models trained on crystal and docked poses and tested also on crystal and docked poses of the PDBbind v2007 benchmark. Model 1 is AutoDock Vina, model 2 is MLR::Vina, model 3 is RF::Vina, and model 4 is RF::VinaElem. In the x axis, trn:1 means the four models were trained in scheme 1, i.e. on crystal poses, and trn:2 means the four models were trained in scheme 2, i.e. on docked poses. Likewise, tst-1 and tst-2 mean the four models were tested on crystal and docked poses, respectively. Model 1 was executed out-of-the-box, so its results for training scheme 1 were repeated for training scheme 2

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