LEADS-PEP_inputfiles.zip (3.6 MB)

LEADS-PEP dataset

dataset

posted on 2023-12-13, 20:49 authored by GMMSB Grupo de Modelagem Molecular em Sistemas BiológicosGMMSB Grupo de Modelagem Molecular em Sistemas Biológicos

LEADS-PEP dataset manually curated to optimize the hydrogen bond network considering protein and ligand protonation states.

The description of this dataset preparation and the performance of the DockThor program are published in the following reference:

dos Santos, K. B.; Guedes, I. A.; Karl, A. L. M.; Dardenne, L. Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein-Peptide Dataset. J. Chem. Inf. Model. 2020, acs.jcim.9b00905. https://doi.org/10.1021/acs.jcim.9b00905.

Funding

Conselho Nacional de Desenvolvimento Científico e Tecnológico – CNPq: grants 308202/2016-3, PCI/LNCC grants 300463/2019-7 and 312604/2016-5

Fundação Carlos Chagas Filho de Amparo à Pesquisa do Estado do Rio de Janeiro - Faperj: grants E-26/010.001229/2015 and E-26/010.001415/2019

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Keywords

LEADS-PEP benchmark data peptide docking programs benchmarking set protein-peptide docking methods protein-peptide complexes

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CC BY 4.0

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