v2013-coreset_inputFiles.zip (78.48 MB)
PDBbind v.2013 core set prepared
Version 2 2023-12-13, 20:42
Version 1 2023-12-13, 20:21
dataset
posted on 2023-12-13, 20:42 authored by GMMSB Grupo de Modelagem Molecular em Sistemas BiológicosGMMSB Grupo de Modelagem Molecular em Sistemas BiológicosPDBbind 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.
