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. Author manuscript; available in PMC: 2020 Dec 1.
Published in final edited form as: J Comput Aided Mol Des. 2019 Nov 6;33(12):1011–1020. doi: 10.1007/s10822-019-00240-w

Fig. 1. Ranking of our submissions based on Kendall’s τ in the BACE-1 affinity ranking challenge.

Fig. 1

The submissions include both structure-based and ligand-based predictions. The gray bar corresponds to the submission with AutoDock score and the green one for the one with re-scored binding affinities using MM-GBSA calculations. There was negligible improvement in the correlations with experiments with the re-scored submission.