Lista de obras - Claudio N. Cavasotto - Dominio Público Uruguay

2,3-Dihydro-1-benzofuran derivatives as a series of potent selective cannabinoid receptor 2 agonists: design, synthesis, and binding mode prediction through ligand-steered modeling.

artículo científico publicado en 2009

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

artículo científico publicado en 2012

A fluorescence nanoscopy marker for corticotropin-releasing hormone type 1 receptor: computer design, synthesis, signaling effects, super-resolved fluorescence imaging, and in situ affinity constant in cells

scientific article published on 01 November 2018

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

artículo científico publicado en 2011

Androgen Receptor Mutations Identified in Prostate Cancer and Androgen Insensitivity Syndrome Display Aberrant ART-27 Coactivator Function

artículo científico publicado en 2005

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

artículo científico publicado en 2020

Bioinformatic analysis of RHO family of GTPases identifies RAC1 pharmacological inhibition as a new therapeutic strategy for hepatocellular carcinoma

scientific article published on 26 October 2020

Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1.

artículo científico publicado en 2011

Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

artículo científico publicado en 2017

De novo design approaches targeting an envelope protein pocket to identify small molecules against dengue virus

scientific article published on 15 August 2019

Discovery of Novel Bovine Viral Diarrhea Inhibitors Using Structure-Based Virtual Screening on the Envelope Protein E2.

artículo científico publicado en 2018

Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.

artículo científico publicado en 2008

Discovery of novel dengue virus entry inhibitors via a structure-based approach

article

Docking Methods for Structure-Based Library Design ⬇️

artículo científico publicado el 1 de enero de 2011

Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.

artículo científico publicado en 2010

Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models.

artículo científico publicado en 2015

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

scientific article published on 26 March 2019

Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles

artículo científico publicado en 2020

High-throughput and in silico screenings in drug discovery.

artículo científico

Homology models in docking and high-throughput docking.

scientific article published on January 2011

Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters.

artículo científico publicado en 2011

In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking

artículo científico publicado en 2020

In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells

artículo científico publicado en 2006

Investigating molecular dynamics-guided lead optimization of EGFR inhibitors.

artículo científico publicado en 2015

Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds

artículo científico publicado en 2013

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors ⬇️

artículo científico publicado el 14 de diciembre de 2011

Ligand docking and structure-based virtual screening in drug discovery

artículo científico publicado en 2007

Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors ⬇️

artículo científico publicado el 16 de noviembre de 2010

Mastering tricyclic ring systems for desirable functional cannabinoid activity

artículo científico publicado en 2013

Molecular Docking Using Quantum Mechanical-Based Methods

artículo científico publicado en 2020

Molecular modeling of glucose diffusivity in silica nanochannels.

artículo científico publicado en 2009

Non inflammatory boronate based glucose-responsive insulin delivery systems

artículo científico publicado en 2012

Normal mode-based approaches in receptor ensemble docking.

artículo científico publicado en 2012

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description.

artículo científico

Phosphorylation of liver X receptor alpha selectively regulates target gene expression in macrophages

artículo científico publicado en 2008

Protein flexibility in ligand docking and virtual screening to protein kinases.

artículo científico publicado en 2004

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization.

artículo científico publicado en 2018

Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

article

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

artículo científico publicado en 2011

Rationally designed interfacial peptides are efficient in vitro inhibitors of HIV-1 capsid assembly with antiviral activity

artículo científico publicado en 2011

Representing receptor flexibility in ligand docking through relevant normal modes.

artículo científico publicado en 2005

Scalaradial, a Dialdehyde-Containing Marine Metabolite That Causes an Unexpected Noncovalent PLA2 Inactivation

scientific article published on 01 September 2007

Structure-based development of target-specific compound libraries

artículo científico publicado en 2006

Structure-based drug design for envelope protein E2 uncovers a new class of bovine viral diarrhea inhibitors that block virus entry

artículo científico publicado en 2017

Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors.

artículo científico publicado en 2003

The ULK1-FBXW5-SEC23B nexus controls autophagy

artículo científico publicado en 2018

The binding mode of petrosaspongiolide M to the human group IIA phospholipase A(2): exploring the role of covalent and noncovalent interactions in the inhibition process

artículo científico publicado en 2009

The conformational stability and thermodynamics of Fur A (ferric uptake regulator) from Anabaena sp. PCC 7119.

artículo científico publicado en 2005

The histidine-phosphocarrier protein of the phosphoenolpyruvate: sugar phosphotransferase system of Bacillus sphaericus self-associates.

artículo científico publicado en 2013

X-aptamers: a bead-based selection method for random incorporation of druglike moieties onto next-generation aptamers for enhanced binding

artículo científico publicado en 2012

Lista de obras de Claudio N. Cavasotto

2,3-Dihydro-1-benzofuran derivatives as a series of potent selective cannabinoid receptor 2 agonists: design, synthesis, and binding mode prediction through ligand-steered modeling.

A Multilevel Strategy for the Exploration of the Conformational Flexibility of Small Molecules.

A fluorescence nanoscopy marker for corticotropin-releasing hormone type 1 receptor: computer design, synthesis, signaling effects, super-resolved fluorescence imaging, and in situ affinity constant in cells

An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraints

Androgen Receptor Mutations Identified in Prostate Cancer and Androgen Insensitivity Syndrome Display Aberrant ART-27 Coactivator Function

Binding Free Energy Calculation Using Quantum Mechanics Aimed for Drug Lead Optimization

Bioinformatic analysis of RHO family of GTPases identifies RAC1 pharmacological inhibition as a new therapeutic strategy for hepatocellular carcinoma

Computational and experimental studies of the interaction between phospho-peptides and the C-terminal domain of BRCA1.

Correction: An Exact Expression to Calculate the Derivatives of Position-Dependent Observables in Molecular Simulations with Flexible Constraints

De novo design approaches targeting an envelope protein pocket to identify small molecules against dengue virus

Discovery of Novel Bovine Viral Diarrhea Inhibitors Using Structure-Based Virtual Screening on the Envelope Protein E2.

Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening.

Discovery of novel dengue virus entry inhibitors via a structure-based approach

Docking Methods for Structure-Based Library Design ⬇️

Docking-based virtual screening for ligands of G protein-coupled receptors: not only crystal structures but also in silico models.

Expanding the horizons of G protein-coupled receptor structure-based ligand discovery and optimization using homology models.

Exponential consensus ranking improves the outcome in docking and receptor ensemble docking

Flexi-pharma: a molecule-ranking strategy for virtual screening using pharmacophores from ligand-free conformational ensembles

High-throughput and in silico screenings in drug discovery.

Homology models in docking and high-throughput docking.

Hydration free energies using semiempirical quantum mechanical Hamiltonians and a continuum solvent model with multiple atomic-type parameters.

In silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking

In silico identification of novel EGFR inhibitors with antiproliferative activity against cancer cells

Investigating molecular dynamics-guided lead optimization of EGFR inhibitors.

Isoform selectivity of adenylyl cyclase inhibitors: characterization of known and novel compounds

Ligand and Decoy Sets for Docking to G Protein-Coupled Receptors ⬇️

Ligand docking and structure-based virtual screening in drug discovery

Ligand-Steered Modeling and Docking: A Benchmarking Study in Class A G-Protein-Coupled Receptors ⬇️

Mastering tricyclic ring systems for desirable functional cannabinoid activity

Molecular Docking Using Quantum Mechanical-Based Methods

Molecular modeling of glucose diffusivity in silica nanochannels.

Non inflammatory boronate based glucose-responsive insulin delivery systems

Normal mode-based approaches in receptor ensemble docking.

Open challenges in structure-based virtual screening: Receptor modeling, target flexibility consideration and active site water molecules description.

Phosphorylation of liver X receptor alpha selectively regulates target gene expression in macrophages

Protein flexibility in ligand docking and virtual screening to protein kinases.

Quantum Chemical Approaches in Structure-Based Virtual Screening and Lead Optimization.

Quantum Mechanical Dynamics of Charge Transfer in Ubiquitin in Aqueous Solution

Quantum mechanical binding free energy calculation for phosphopeptide inhibitors of the Lck SH2 domain

Rationally designed interfacial peptides are efficient in vitro inhibitors of HIV-1 capsid assembly with antiviral activity

Representing receptor flexibility in ligand docking through relevant normal modes.

Scalaradial, a Dialdehyde-Containing Marine Metabolite That Causes an Unexpected Noncovalent PLA2 Inactivation

Structure-based development of target-specific compound libraries

Structure-based drug design for envelope protein E2 uncovers a new class of bovine viral diarrhea inhibitors that block virus entry

Structure-based identification of binding sites, native ligands and potential inhibitors for G-protein coupled receptors.

The ULK1-FBXW5-SEC23B nexus controls autophagy

The binding mode of petrosaspongiolide M to the human group IIA phospholipase A(2): exploring the role of covalent and noncovalent interactions in the inhibition process

The conformational stability and thermodynamics of Fur A (ferric uptake regulator) from Anabaena sp. PCC 7119.

The histidine-phosphocarrier protein of the phosphoenolpyruvate: sugar phosphotransferase system of Bacillus sphaericus self-associates.

X-aptamers: a bead-based selection method for random incorporation of druglike moieties onto next-generation aptamers for enhanced binding