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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 Biológicos

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.

Funding

CNPq grant numbers 307634/2019-1 and 306894/2019-0

FAPERJ grant numbers E-26/010.001229/2015 and E-26/210.935/2019

PCI-LNCC grant numbers 300463/2019-7 and 312604/2016-5

French ANR agency (grant ToxME), INSERM institute and University of Paris

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Keywords

pdbbind core set Scoring Functions Virtual Screening Molecular Docking BenchmarksVirtual docking algorithms

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CC BY 4.0

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