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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
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
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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

Kleandrova, Valeria V ; Luan, Feng ; González-Díaz, Humberto ; Ruso, Juan M ; Speck-Planche, Alejandro ; Cordeiro, M. Natália D. S

Environmental science & technology, 2014-12, Vol.48 (24), p.14686-14694 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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2
Quinoxaline, its derivatives and applications: A State of the Art review
Quinoxaline, its derivatives and applications: A State of the Art review
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Quinoxaline, its derivatives and applications: A State of the Art review

Pereira, Joana A. ; Pessoa, Ana M. ; Cordeiro, M. Natália D.S. ; Fernandes, Rúben ; Prudêncio, Cristina ; Noronha, João Paulo ; Vieira, Mónica

European journal of medicinal chemistry, 2015-06, Vol.97, p.664-672 [Periódico revisado por pares]

France: Elsevier Masson SAS

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3
QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models
QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models
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QSAR-Co: An Open Source Software for Developing Robust Multitasking or Multitarget Classification-Based QSAR Models

Ambure, Pravin ; Halder, Amit Kumar ; González Díaz, Humbert ; Cordeiro, M. Natália D. S

Journal of chemical information and modeling, 2019-06, Vol.59 (6), p.2538-2544 [Periódico revisado por pares]

United States: American Chemical Society

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4
Reactive oxygen species at phospholipid bilayers: Distribution, mobility and permeation
Reactive oxygen species at phospholipid bilayers: Distribution, mobility and permeation
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Reactive oxygen species at phospholipid bilayers: Distribution, mobility and permeation

Cordeiro, Rodrigo M.

Biochimica et biophysica acta. Biomembranes, 2014-01, Vol.1838 (1), p.438-444 [Periódico revisado por pares]

Elsevier B.V

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5
Improving Vibrational Mode Interpretation Using Bayesian Regression
Improving Vibrational Mode Interpretation Using Bayesian Regression
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Improving Vibrational Mode Interpretation Using Bayesian Regression

Teixeira, Filipe ; Cordeiro, M. Natália D. S

Journal of chemical theory and computation, 2019-01, Vol.15 (1), p.456-470 [Periódico revisado por pares]

United States: American Chemical Society

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6
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
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
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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

Ambure, Pravin ; Gajewicz-Skretna, Agnieszka ; Cordeiro, M. Natalia D. S ; Roy, Kunal

Journal of chemical information and modeling, 2019-10, Vol.59 (10), p.4070-4076 [Periódico revisado por pares]

United States: American Chemical Society

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7
First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens
First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens
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First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens

Speck-Planche, Alejandro ; Kleandrova, Valeria V ; Ruso, Juan M ; D. S. Cordeiro, M. N

Journal of chemical information and modeling, 2016-03, Vol.56 (3), p.588-598 [Periódico revisado por pares]

United States: American Chemical Society

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8
An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers
An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers
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An integrated protocol to study hydrogen abstraction reactions by atomic hydrogen in flexible molecules: application to butanol isomers

Ferro-Costas, David ; Cordeiro, M. Natália D. S ; Fernández-Ramos, Antonio

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (5), p.343-358 [Periódico revisado por pares]

England: Royal Society of Chemistry

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9
Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy
Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy
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Explainable Supervised Machine Learning Model To Predict Solvation Gibbs Energy

Ferraz-Caetano, José ; Teixeira, Filipe ; Cordeiro, M. Natália D. S.

Journal of chemical information and modeling, 2024-04, Vol.64 (7), p.2250-2262 [Periódico revisado por pares]

United States: American Chemical Society

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10
Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions
Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions
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Computational ecotoxicology: Simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions

Kleandrova, Valeria V. ; Luan, Feng ; González-Díaz, Humberto ; Ruso, Juan M. ; Melo, André ; Speck-Planche, Alejandro ; Cordeiro, M. Natália D.S.

Environment international, 2014-12, Vol.73 (C), p.288-294 [Periódico revisado por pares]

Oxford: Elsevier Ltd

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