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Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

Environmental science & technology, 2014-12, Vol.48 (24), p.14686-14694

2014

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Quinoxaline, its derivatives and applications: A State of the Art review

European journal of medicinal chemistry, 2015-06, Vol.97, p.664-672

2015

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Improving Vibrational Mode Interpretation Using Bayesian Regression

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.456-470

2019

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QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2538-2544

2019

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Reactive oxygen species at phospholipid bilayers: Distribution, mobility and permeation

Biochimica et biophysica acta, 2014-01, Vol.1838 (1), p.438-444

Cordeiro, Rodrigo M.

2014

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First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens

Journal of chemical information and modeling, 2016-03, Vol.56 (3), p.588-598

2016

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New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4070-4076

2019

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An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.343-358

2022

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Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2250-2262

2024

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Characterizing microglia activation: a spatial statistics approach to maximize information extraction

Scientific reports, 2017-05, Vol.7 (1), p.1576-12, Article 1576

2017

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Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

Environment international, 2014-12, Vol.73 (C), p.288-294

2014

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Molecularly imprinted polymer-based electrochemical sensors for environmental analysis

Biosensors & bioelectronics, 2021-01, Vol.172, p.112719, Article 112719

2021

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Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches

Chemical reviews, 2024-03, Vol.124 (6), p.3392-3415

2024

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A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

The Journal of chemical physics, 2013-01, Vol.138 (4), p.044502-044502

2013

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Molecular dynamic study of alcohol-based deep eutectic solvents

The Journal of chemical physics, 2021-08, Vol.155 (6), p.064506-064506

2021

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Molecular Structure and Permeability at the Interface between Phase-Separated Membrane Domains

The journal of physical chemistry. B, 2018-07, Vol.122 (27), p.6954-6965

Cordeiro, Rodrigo M

2018

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Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (21), p.14899-14918

2018

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Salt separation from water using graphene oxide nanochannels: A molecular dynamics simulation study

Desalination, 2019-06, Vol.460, p.1-14

2019

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Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

Bioorganic & medicinal chemistry, 2012-08, Vol.20 (15), p.4848-4855

2012

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On the thickness of the double layer in ionic liquids

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (15), p.10275-10285

2018

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Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

The journal of physical chemistry. B, 2016-09, Vol.120 (38), p.10124-10137

2016

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Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach

ACS sustainable chemistry & engineering, 2019-06, Vol.7 (12), p.10649-10660

2019

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Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode

Analytical methods, 2020-03, Vol.12 (11), p.1486-1494

2020

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CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

Journal of chemical information and modeling, 2019-09, Vol.59 (9), p.3655-3666

2019

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Ovocalyxin-36 is a pattern recognition protein in chicken eggshell membranes

PloS one, 2013-12, Vol.8 (12), p.e84112-e84112

2013

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Computational Tool for Risk Assessment of Nanomaterials: Novel QSTR-Perturbation Model for Simultaneous Prediction of Ecotoxicity and Cytotoxicity of Uncoated and Coated Nanoparticles under Multiple Experimental Conditions

Quinoxaline, its derivatives and applications: A State of the Art review

Improving Vibrational Mode Interpretation Using Bayesian Regression

QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

Reactive oxygen species at phospholipid bilayers: Distribution, mobility and permeation

First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens

New Workflow for QSAR Model Development from Small Data Sets: Small Dataset Curator and Small Dataset Modeler. Integration of Data Curation, Exhaustive Double Cross-Validation, and a Set of Optimal Model Selection Techniques

An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

Characterizing microglia activation: a spatial statistics approach to maximize information extraction

Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

Molecularly imprinted polymer-based electrochemical sensors for environmental analysis

Magnetic Ionic Liquids: Current Achievements and Future Perspectives with a Focus on Computational Approaches

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

Molecular dynamic study of alcohol-based deep eutectic solvents

Molecular Structure and Permeability at the Interface between Phase-Separated Membrane Domains

Influence of the anion on the properties of ionic liquid mixtures: a molecular dynamics study

Salt separation from water using graphene oxide nanochannels: A molecular dynamics simulation study

Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

On the thickness of the double layer in ionic liquids

Improved Force Field Model for the Deep Eutectic Solvent Ethaline: Reliable Physicochemical Properties

Probing the Environmental Toxicity of Deep Eutectic Solvents and Their Components: An In Silico Modeling Approach

Azithromycin electrochemical detection using a molecularly imprinted polymer prepared on a disposable screen-printed electrode

CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

Ovocalyxin-36 is a pattern recognition protein in chicken eggshell membranes

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