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Molecular design aided by random forests and synthesis of potent trypanocidal agents as cruzain inhibitors for Chagas disease treatment.
- Published in:
- Chemical Biology & Drug Design, 2020, v. 96, n. 3, p. 948, doi. 10.1111/cbdd.13663
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- Article
A Combined Study Using Ligand-Based Design, Synthesis, and Pharmacological Evaluation of Analogues of the Acetaminophen Ortho-Regioisomer with Potent Analgesic Activity.
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- Chemical Biology & Drug Design, 2012, v. 80, n. 1, p. 99, doi. 10.1111/j.1747-0285.2012.01372.x
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- Article
The Molecular Retention Mechanism in Reversed-Phase Liquid Chromatography of Meso-ionic Compounds by Quantitative Structure-Retention Relationships (QSRR).
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- Chemistry & Biodiversity, 2005, v. 2, n. 12, p. 1691, doi. 10.1002/cbdv.200590139
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- Article
Molecular Design, Synthesis and Trypanocidal Activity of Dipeptidyl Nitriles as Cruzain Inhibitors.
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- PLoS Neglected Tropical Diseases, 2015, v. 9, n. 7, p. 1, doi. 10.1371/journal.pntd.0003916
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- Article
Investigating the Lack of Translation from Cruzain Inhibition to Trypanosoma cruzi Activity with Machine Learning and Chemical Space Analyses.
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- ChemMedChem, 2023, v. 18, n. 6, p. 1, doi. 10.1002/cmdc.202200434
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- Article
Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds.
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- Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3548-9
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- Article
Anti-trypanosomal activity of non-peptidic nitrile-based cysteine protease inhibitors.
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- PLoS Neglected Tropical Diseases, 2017, v. 11, n. 2, p. 1, doi. 10.1371/journal.pntd.0005343
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- Article
Pharmacophore Modeling for Anti-Chagas Drug Design Using the Fragment Molecular Orbital Method.
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- PLoS ONE, 2015, v. 10, n. 5, p. 1, doi. 10.1371/journal.pone.0125829
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- Article
Differential specificity of SARS‐CoV‐2 main protease variants on peptide versus protein‐based substrates.
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- FEBS Journal, 2024, v. 291, n. 1, p. 61, doi. 10.1111/febs.16970
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- Article
Mapping the S1 and S1' subsites of cysteine proteases with new dipeptidyl nitrile inhibitors as trypanocidal agents.
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- PLoS Neglected Tropical Diseases, 2020, v. 14, n. 3, p. 1, doi. 10.1371/journal.pntd.0007755
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- Article
Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors.
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- PLoS ONE, 2019, v. 14, n. 12, p. N.PAG, doi. 10.1371/journal.pone.0222055
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- Article
Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity.
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- Journal of Molecular Modeling, 2009, v. 15, n. 10, p. 1175, doi. 10.1007/s00894-009-0468-3
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- Article
A neural networks study of quinone compounds with trypanocidal activity.
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- Journal of Molecular Modeling, 2008, v. 14, n. 10, p. 975, doi. 10.1007/s00894-008-0332-x
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- Article
The influence of hydrogen bonding on partition coefficients.
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- Journal of Computer-Aided Molecular Design, 2017, v. 31, n. 2, p. 163, doi. 10.1007/s10822-016-0002-5
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- Article
Ligand efficiency metrics considered harmful.
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- Journal of Computer-Aided Molecular Design, 2014, v. 28, n. 7, p. 699, doi. 10.1007/s10822-014-9757-8
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- Article
ClogP: a method for predicting alkane/water partition coefficient.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 5, p. 389, doi. 10.1007/s10822-013-9655-5
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- Article
Automated molecule editing in molecular design.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 8, p. 655, doi. 10.1007/s10822-013-9676-0
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- Article
Inflation of correlation in the pursuit of drug-likeness.
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- Journal of Computer-Aided Molecular Design, 2013, v. 27, n. 1, p. 1, doi. 10.1007/s10822-012-9631-5
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- Article
3D QSAR studies on binding affinities of coumarin natural products for glycosomal GAPDH of Trypanosoma cruzi.
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- Journal of Computer-Aided Molecular Design, 2003, v. 17, n. 5/6, p. 277, doi. 10.1023/A:1026171723068
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- Article
The Open Form Inducer Approach for Structure-Based Drug Design.
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- PLoS ONE, 2016, v. 11, n. 11, p. 1, doi. 10.1371/journal.pone.0167078
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- Article
Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
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- PLoS Neglected Tropical Diseases, 2013, v. 7, n. 8, p. 1, doi. 10.1371/journal.pntd.0002370
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- Publication type:
- Article
Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
- Published in:
- PLoS Neglected Tropical Diseases, 2013, v. 7, n. 8, p. 1, doi. 10.1371/journal.pntd.0002370
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- Publication type:
- Article