PDBbind v.2013 core set prepared
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PDBbind v.2013 core set manually curated to optimize the hydrogen bond network considering protein and ligand protonation states. The description of this dataset preparation is published in the following reference: Guedes, I. A.; Barreto, A. M. S.; Marinho, D.; Krempser, E.; Kuenemann, M. A.; Sperandio, O.; Dardenne, L. E.; Miteva, M. A. New Machine Learning and Physics-Based Scoring Functions for Drug Discovery. Sci Rep 2021, 11 (1), 3198. https://doi.org/10.1038/s41598-021-82410-1.
创建时间：
2023-12-13
