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Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set

Journal of chemical information and modeling, 2020-02, Vol.60 (2), p.667-683

2020

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Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges

Frontiers in pharmacology, 2018-09, Vol.9, p.1089-1089

2018

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New machine learning and physics-based scoring functions for drug discovery

Scientific reports, 2021-02, Vol.11 (1), p.3198-19, Article 3198

2021

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Receptor–ligand molecular docking

Biophysical reviews, 2014-03, Vol.6 (1), p.75-87

2014

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Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

Scientific reports, 2021-03, Vol.11 (1), p.5543-5543, Article 5543

2021

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Critical Features of Fragment Libraries for Protein Structure Prediction

PloS one, 2017-01, Vol.12 (1), p.e0170131-e0170131

2017

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Design, Synthesis and Biological Evaluation of Novel Triazole N -acylhydrazone Hybrids for Alzheimer's Disease

Molecules (Basel, Switzerland), 2020-07, Vol.25 (14), p.3165

2020

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Design, synthesis and evaluation of novel feruloyl-donepezil hybrids as potential multitarget drugs for the treatment of Alzheimer's disease

European journal of medicinal chemistry, 2017-04, Vol.130, p.440-457

2017

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Synthesis and biological evaluation of 4-hydroxy-methylpiperidinyl-N-benzyl-acylarylhydrazone hybrids designed as novel multifunctional drug candidates for Alzheimer’s disease

Bioorganic & medicinal chemistry, 2022-10, Vol.71, p.116952-116952, Article 116952

2022

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Multi-and many-objective optimization: present and future in de novo drug design

Frontiers in chemistry, 2023-12, Vol.11, p.1288626-1288626

2023

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Isobenzofuran-1(3H)-ones as new tyrosinase inhibitors: Biological activity and interaction studies by molecular docking and NMR

Biochimica et biophysica acta. Proteins and proteomics, 2021-02, Vol.1869 (2), p.140580-140580, Article 140580

2021

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Design, synthesis, cholinesterase inhibition and molecular modelling study of novel tacrine hybrids with carbohydrate derivatives

Bioorganic & medicinal chemistry, 2018-11, Vol.26 (20), p.5566-5577

2018

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Structural modelling and comparative analysis of homologous, analogous and specific proteins from Trypanosoma cruzi versus Homo sapiens: putative drug targets for chagas' disease treatment

BMC genomics, 2010-10, Vol.11 (1), p.610-610, Article 610

2010

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Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling

Journal of the Brazilian Chemical Society, 2021-06, Vol.32 (6), p.1173-1185

2021

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An Expedient Synthesis of Tacrine-Squaric Hybrids as Potent, Selective and Dual‑Binding Cholinesterase Inhibitors

Journal of the Brazilian Chemical Society, 2020-05, Vol.31 (5), p.857-866

2020

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Discovery of naphthyl‐N‐acylhydrazone p38α MAPK inhibitors with in vivo anti‐inflammatory and anti‐TNF‐α activity

Chemical biology & drug design, 2018-02, Vol.91 (2), p.391-397

2018

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Chiral Bistacrine Analogues: Synthesis, Cholinesterase Inhibitory Activity and a Molecular Modeling Approach

Journal of the Brazilian Chemical Society, 2017-11, Vol.28 (11), p.2218-2228

2017

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Prion protein conversion triggered by acidic condition: a molecular dynamics study through different force fields

Journal of computational chemistry, 2018-09, Vol.39 (24), p.2000-2011

2018

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Structural modeling and docking studies of ribose 5-phosphate isomerase from Leishmania major and Homo sapiens: A comparative analysis for Leishmaniasis treatment

Journal of molecular graphics & modelling, 2015-02, Vol.55, p.134-147

2015

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A new approach for potential drug target discovery through in silico metabolic pathway analysis using Trypanosoma cruzi genome information

Memórias do Instituto Oswaldo Cruz, 2009-12, Vol.104 (8), p.1100-1110

2009

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LASSBio-1829 Hydrochloride: Development of a New Orally Active N-Acylhydrazone IKK2 Inhibitor with Anti-inflammatory Properties

ChemMedChem, 2016-01, Vol.11 (2), p.234-244

2016

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In Silico Analysis of Dengue Virus Serotype 2 Mutations Detected at the Intrahost Level in Patients with Different Clinical Outcomes

Microbiology spectrum, 2021-10, Vol.9 (2), p.e0025621-e0025621

2021

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Anti-Restriction Gene Homologs Are Highly Represented in Methicillin-Resistant and Multidrug-Resistant Staphylococcus aureus ST239 and ST398: Implications for Resistance Gene Acquisitions

Antibiotics (Basel), 2022-09, Vol.11 (9), p.1217

2022

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General Methodology to Optimize Damping Functions to Account for Charge Penetration Effects in Electrostatic Calculations Using Multicentered Multipolar Expansions

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2008-01, Vol.112 (2), p.268-280

2008

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Understanding the HIV-1 protease nelfinavir resistance mutation D30N in subtypes B and C through molecular dynamics simulations

Journal of molecular graphics & modelling, 2010-09, Vol.29 (2), p.137-147

2010

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Highly Flexible Ligand Docking: Benchmarking of the DockThor Program on the LEADS-PEP Protein–Peptide Data Set

Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges

New machine learning and physics-based scoring functions for drug discovery

Receptor–ligand molecular docking

Drug design and repurposing with DockThor-VS web server focusing on SARS-CoV-2 therapeutic targets and their non-synonym variants

Critical Features of Fragment Libraries for Protein Structure Prediction

Design, Synthesis and Biological Evaluation of Novel Triazole N -acylhydrazone Hybrids for Alzheimer's Disease

Design, synthesis and evaluation of novel feruloyl-donepezil hybrids as potential multitarget drugs for the treatment of Alzheimer's disease

Synthesis and biological evaluation of 4-hydroxy-methylpiperidinyl-N-benzyl-acylarylhydrazone hybrids designed as novel multifunctional drug candidates for Alzheimer’s disease

Multi-and many-objective optimization: present and future in de novo drug design

Isobenzofuran-1(3H)-ones as new tyrosinase inhibitors: Biological activity and interaction studies by molecular docking and NMR

Design, synthesis, cholinesterase inhibition and molecular modelling study of novel tacrine hybrids with carbohydrate derivatives

Structural modelling and comparative analysis of homologous, analogous and specific proteins from Trypanosoma cruzi versus Homo sapiens: putative drug targets for chagas' disease treatment

Expedient Microwave-Assisted Synthesis of Bis(n)-lophine Analogues as Selective Butyrylcholinesterase Inhibitors: Cytotoxicity Evaluation and Molecular Modelling

An Expedient Synthesis of Tacrine-Squaric Hybrids as Potent, Selective and Dual‑Binding Cholinesterase Inhibitors

Discovery of naphthyl‐N‐acylhydrazone p38α MAPK inhibitors with in vivo anti‐inflammatory and anti‐TNF‐α activity

Chiral Bistacrine Analogues: Synthesis, Cholinesterase Inhibitory Activity and a Molecular Modeling Approach

Prion protein conversion triggered by acidic condition: a molecular dynamics study through different force fields

Structural modeling and docking studies of ribose 5-phosphate isomerase from Leishmania major and Homo sapiens: A comparative analysis for Leishmaniasis treatment

A new approach for potential drug target discovery through in silico metabolic pathway analysis using Trypanosoma cruzi genome information

LASSBio-1829 Hydrochloride: Development of a New Orally Active N-Acylhydrazone IKK2 Inhibitor with Anti-inflammatory Properties

In Silico Analysis of Dengue Virus Serotype 2 Mutations Detected at the Intrahost Level in Patients with Different Clinical Outcomes

Anti-Restriction Gene Homologs Are Highly Represented in Methicillin-Resistant and Multidrug-Resistant Staphylococcus aureus ST239 and ST398: Implications for Resistance Gene Acquisitions

General Methodology to Optimize Damping Functions to Account for Charge Penetration Effects in Electrostatic Calculations Using Multicentered Multipolar Expansions

Understanding the HIV-1 protease nelfinavir resistance mutation D30N in subtypes B and C through molecular dynamics simulations

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