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Dissecting a novel allosteric mechanism of cruzain: A computer-aided approach.
PLoS One. 2019 Jan 25;14(1):e0211227. doi: 10.1371/journal.pone.0211227. eCollection 2019.
PLoS One. 2019.
PMID: 30682119
Free PMC article.
Insights into the Interactions of Fasciola hepatica Cathepsin L3 with a Substrate and Potential Novel Inhibitors through In Silico Approaches.
Hernández Alvarez L, Naranjo Feliciano D, Hernández González JE, Soares RO, Barreto Gomes DE, Pascutti PG.
Hernández Alvarez L, et al. Among authors: barreto gomes de.
PLoS Negl Trop Dis. 2015 May 15;9(5):e0003759. doi: 10.1371/journal.pntd.0003759. eCollection 2015 May.
PLoS Negl Trop Dis. 2015.
PMID: 25978322
Free PMC article.
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In silico identification of noncompetitive inhibitors targeting an uncharacterized allosteric site of falcipain-2.
Hernández González JE, Salas-Sarduy E, Hernández Alvarez L, Barreto Gomes DE, Pascutti PG, Oostenbrink C, Leite VBP.
Hernández González JE, et al. Among authors: barreto gomes de.
J Comput Aided Mol Des. 2021 Oct;35(10):1067-1079. doi: 10.1007/s10822-021-00420-7. Epub 2021 Oct 7.
J Comput Aided Mol Des. 2021.
PMID: 34617191
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The Glycine Receptor Allosteric Ligands Library (GRALL).
Cerdan AH, Sisquellas M, Pereira G, Barreto Gomes DE, Changeux JP, Cecchini M.
Cerdan AH, et al. Among authors: barreto gomes de.
Bioinformatics. 2020 Jun 1;36(11):3379-3384. doi: 10.1093/bioinformatics/btaa170.
Bioinformatics. 2020.
PMID: 32163115
Free PMC article.
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ChemFlow─From 2D Chemical Libraries to Protein-Ligand Binding Free Energies.
Barreto Gomes DE, Galentino K, Sisquellas M, Monari L, Bouysset C, Cecchini M.
Barreto Gomes DE, et al.
J Chem Inf Model. 2023 Jan 23;63(2):407-411. doi: 10.1021/acs.jcim.2c00919. Epub 2023 Jan 5.
J Chem Inf Model. 2023.
PMID: 36603846
Free PMC article.
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