List of works - Maria Natália Dias Soeiro Cordeiro

A comparative study of the anion transfer kinetics across a water/nitrobenzene interface by means of electrochemical impedance spectroscopy and square-wave voltammetry at thin organic film-modified electrodes.

scientific article published in March 2006

A direct classical trajectory study of the acetone photodissociation on the triplet surface

scientific article published on 22 November 2003

A general ANN-based multitasking model for the discovery of potent and safer antibacterial agents

scientific article published on January 2015

Abelson tyrosine-protein kinase 1 as principal target for drug discovery against leukemias. Role of the current computer-aided drug design methodologies

scientific article

Advanced in silico approaches for drug discovery: Mining information from multiple biological and chemical data through mtk-QSBER and pt-QSPR strategies

scientific article

Alignment-Free Method to Predict Enzyme Classes and Subclasses ⬇️

scientific article published on 29 October 2019

Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations

scientific article published on 04 December 2013

Cetuximab And The Head And Neck Squamous Cell Cancer.

scientific article published on 12 January 2018

Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold.

scientific article

Chemoinformatics for medicinal chemistry: in silico model to enable the discovery of potent and safer anti-cocci agents

scientific article published on January 2014

Chemoinformatics for rational discovery of safe antibacterial drugs: simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals

scientific article published on 24 March 2013

Chemoinformatics profiling of ionic liquids--automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification

scientific article published on 25 September 2013

Chemoinformatics profiling of ionic liquids--uncovering structure-cytotoxicity relationships with network-like similarity graphs

scientific article

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

scientific article published on 06 September 2019

Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

scientific article published on 26 March 2019

Current tendencies in antimicrobial research: medicinal chemistry of antibacterial agents and advances in the use of computational methodologies

scientific article published in January 2013

Desirability-based multi-objective QSAR in drug discovery

scientific article published on September 2012

Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool ⬇️

scientific article published on 27 August 2019

Discovery of MAO-B inhibitors - present status and future directions part I: oxygen heterocycles and analogs

scientific article published on September 2012

Distance Angle Descriptors of the Interionic and Ion-Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study

scientific article published on 03 July 2019

Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect

scientific article published on 27 June 2014

Editorial: Nosocomial infections: an increasing challenge to medicinal chemistry

scientific article published in January 2014

Enabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity.

scientific article

Enabling virtual screening of potent and safer antimicrobial agents against noma: mtk-QSBER model for simultaneous prediction of antibacterial activities and ADMET properties

scientific article published on January 2015

Estimation of the Toxicity of Different Substituted Aromatic Compounds to the Aquatic Ciliate Tetrahymena pyriformis by QSAR Approach

scientific article published on 24 April 2018

Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions

scientific article published on 27 November 2006

Evolution of graph theory-based QSAR methods and their applications to the search for new antibacterial agents

scientific article published on January 2013

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

scientific article published on 9 March 2016

From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling

scientific article published on 01 September 2019

From flamingo dance to (desirable) drug discovery: a nature-inspired approach

scientific article

Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands

scientific article

Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study

Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid-Au Interface

scientific article published on 30 November 2020

In silico studies targeting G-protein coupled receptors for drug research against Parkinson's disease.

scientific article published on 8 March 2018

Interaction of Coumarin Phytoestrogens with ERα and ERβ: A Molecular Dynamics Simulation Study

scientific article published on 05 March 2020

Looking for New Inhibitors for the Epidermal Growth Factor Receptor.

scientific article

Matrix-isolation FTIR study of azidoacetone and azidoacetonitrile

Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen

scientific article published on 07 July 2016

Molecular Simulation of the Interface between Two Immiscible Electrolyte Solutions

article published in 2001

Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene

scientific article published on 01 June 2006

Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?

publication published on 29 April 2022

Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents

scientific article published on 30 October 2019

Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

scientific article published on 12 November 2021

Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria

scientific article published on January 2015

Multi-target drug discovery in medicinal chemistry: current status and future perspectives

scientific article published in January 2015

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

scientific article published on 26 September 2019

PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

scientific article published on 04 June 2019

Phenolic acid derivatives with potential anticancer properties--a structure-activity relationship study. Part 1: methyl, propyl and octyl esters of caffeic and gallic acids.

scientific article

Prediction of metallic nanotube reactivity for H2O activation.

scientific article published on 12 July 2017

Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors

article

Prediction of the baseline toxicity of non-polar narcotic chemical mixtures by QSAR approach

scientific article published on 21 November 2012

Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking

scientific article

QSAR Studies of PTP1B Inhibitors: Recent Advances and Perspectives

article

QSAR modelling: a therapeutic patent review 2010-present

scientific article published on 23 May 2018

QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

scientific article published in 2021

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

scientific article published on 24 May 2019

QSPR and flow cytometry analysis (QSPR-FCA): review and new findings on parallel study of multiple interactions of chemical compounds with immune cellular and molecular targets

scientific article published on January 2014

Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach.

scientific article

Quantitative structure-carcinogenicity relationship for detecting structural alerts in nitroso compounds: species, rat; sex, female; route of administration, gavage.

scientific article published on 23 February 2008

Rational Design of Multi-Target Estrogen Receptors ERα and ERβ by QSAR Approaches

scientific article published in April 2016

Redox properties of the calcium chelator Fura-2 in mimetic biomembranes

scientific article published on 14 November 2007

Review of quantitative structure-activity/property relationship studies of dyes: recent advances and perspectives

article

Role of ligand-based drug design methodologies toward the discovery of new anti- Alzheimer agents: futures perspectives in Fragment-Based Ligand Design.

scientific article published on January 2012

Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

scientific article published in 2024

Simultaneous modeling of antimycobacterial activities and ADMET profiles: a chemoinformatic approach to medicinal chemistry

scientific article published on 01 January 2013

Simultaneous virtual prediction of anti-Escherichia coli activities and ADMET profiles: A chemoinformatic complementary approach for high-throughput screening

scientific article published on 9 January 2014

Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

scientific article published on 24 April 2017

Synthesis and QSAR study of the anticancer activity of some novel indane carbocyclic nucleosides.

scientific article published on November 2003

Targeting Beta-Blocker Drug-Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

scientific article published on 19 November 2020

Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity

scientific article published on 17 June 2020

Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides

article

Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors

scientific article published in 2022

Unified multi-target approach for the rational in silico design of anti-bladder cancer agents

scientific article

List of works by Maria Natália Dias Soeiro Cordeiro

A comparative study of the anion transfer kinetics across a water/nitrobenzene interface by means of electrochemical impedance spectroscopy and square-wave voltammetry at thin organic film-modified electrodes.

A direct classical trajectory study of the acetone photodissociation on the triplet surface

A general ANN-based multitasking model for the discovery of potent and safer antibacterial agents

Abelson tyrosine-protein kinase 1 as principal target for drug discovery against leukemias. Role of the current computer-aided drug design methodologies

Advanced in silico approaches for drug discovery: Mining information from multiple biological and chemical data through mtk-QSBER and pt-QSPR strategies

Alignment-Free Method to Predict Enzyme Classes and Subclasses ⬇️

Calculation of the intrinsic solvation free energy profile of an ionic penetrant across a liquid-liquid interface with computer simulations

Cetuximab And The Head And Neck Squamous Cell Cancer.

Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold.

Chemoinformatics for medicinal chemistry: in silico model to enable the discovery of potent and safer anti-cocci agents

Chemoinformatics for rational discovery of safe antibacterial drugs: simultaneous predictions of biological activity against streptococci and toxicological profiles in laboratory animals

Chemoinformatics profiling of ionic liquids--automatic and chemically interpretable cytotoxicity profiling, virtual screening, and cytotoxicophore identification

Chemoinformatics profiling of ionic liquids--uncovering structure-cytotoxicity relationships with network-like similarity graphs

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

Computational MitoTarget Scanning Based on Topological Vacancies of Single-Walled Carbon Nanotubes with the Human Mitochondrial Voltage-Dependent Anion Channel (hVDAC1)

Current tendencies in antimicrobial research: medicinal chemistry of antibacterial agents and advances in the use of computational methodologies

Desirability-based multi-objective QSAR in drug discovery

Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool ⬇️

Discovery of MAO-B inhibitors - present status and future directions part I: oxygen heterocycles and analogs

Distance Angle Descriptors of the Interionic and Ion-Solvent Interactions in Imidazolium-Based Ionic Liquid Mixtures with Aprotic Solvents: A Molecular Dynamics Simulation Study

Dynamic Structure of NGF and proNGF Complexed with p75NTR: Pro-Peptide Effect

Editorial: Nosocomial infections: an increasing challenge to medicinal chemistry

Enabling the Discovery and Virtual Screening of Potent and Safe Antimicrobial Peptides. Simultaneous Prediction of Antibacterial Activity and Cytotoxicity.

Enabling virtual screening of potent and safer antimicrobial agents against noma: mtk-QSBER model for simultaneous prediction of antibacterial activities and ADMET properties

Estimation of the Toxicity of Different Substituted Aromatic Compounds to the Aquatic Ciliate Tetrahymena pyriformis by QSAR Approach

Evaluation of the lipophilic properties of opioids, amphetamine-like drugs, and metabolites through electrochemical studies at the interface between two immiscible solutions

Evolution of graph theory-based QSAR methods and their applications to the search for new antibacterial agents

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

From biomedicinal to in silico models and back to therapeutics: a review on the advancement of peptidic modeling

From flamingo dance to (desirable) drug discovery: a nature-inspired approach

Fusing Docking Scoring Functions Improves the Virtual Screening Performance for Discovering Parkinson's Disease Dual Target Ligands

Hydration Structure of Cocaine and its Metabolites: A Molecular Dynamics Study

Hysteresis in the MD Simulations of Differential Capacitance at the Ionic Liquid-Au Interface

In silico studies targeting G-protein coupled receptors for drug research against Parkinson's disease.

Interaction of Coumarin Phytoestrogens with ERα and ERβ: A Molecular Dynamics Simulation Study

Looking for New Inhibitors for the Epidermal Growth Factor Receptor.

Matrix-isolation FTIR study of azidoacetone and azidoacetonitrile

Molecular Dynamics Simulation Study of the Selectivity of a Silica Polymer for Ibuprofen

Molecular Simulation of the Interface between Two Immiscible Electrolyte Solutions

Molecular dynamics study of 2-nitrophenyl octyl ether and nitrobenzene

Moving Average-Based Multitasking In Silico Classification Modeling: Where Do We Stand and What Is Next?

Multi-Target Chemometric Modelling, Fragment Analysis and Virtual Screening with ERK Inhibitors as Potential Anticancer Agents

Multi-Target In Silico Prediction of Inhibitors for Mitogen-Activated Protein Kinase-Interacting Kinases

Multi-Target QSAR Approaches for Modeling Protein Inhibitors. Simultaneous Prediction of Activities Against Biomacromolecules Present in Gram-Negative Bacteria

Multi-target drug discovery in medicinal chemistry: current status and future perspectives

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

PTML Model of Enzyme Subclasses for Mining the Proteome of Biofuel Producing Microorganisms

Phenolic acid derivatives with potential anticancer properties--a structure-activity relationship study. Part 1: methyl, propyl and octyl esters of caffeic and gallic acids.

Prediction of metallic nanotube reactivity for H2O activation.

Prediction of the Toxicity of Binary Mixtures by QSAR Approach Using the Hypothetical Descriptors

Prediction of the baseline toxicity of non-polar narcotic chemical mixtures by QSAR approach

Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking

QSAR Studies of PTP1B Inhibitors: Recent Advances and Perspectives

QSAR modelling: a therapeutic patent review 2010-present

QSAR-Co-X: an open source toolkit for multitarget QSAR modelling

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

QSPR and flow cytometry analysis (QSPR-FCA): review and new findings on parallel study of multiple interactions of chemical compounds with immune cellular and molecular targets

Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach.

Quantitative structure-carcinogenicity relationship for detecting structural alerts in nitroso compounds: species, rat; sex, female; route of administration, gavage.

Rational Design of Multi-Target Estrogen Receptors ERα and ERβ by QSAR Approaches

Redox properties of the calcium chelator Fura-2 in mimetic biomembranes

Review of quantitative structure-activity/property relationship studies of dyes: recent advances and perspectives

Role of ligand-based drug design methodologies toward the discovery of new anti- Alzheimer agents: futures perspectives in Fragment-Based Ligand Design.

Shaping the Future of Obesity Treatment: In Silico Multi-Modeling of IP6K1 Inhibitors for Obesity and Metabolic Dysfunction

Simultaneous modeling of antimycobacterial activities and ADMET profiles: a chemoinformatic approach to medicinal chemistry

Simultaneous virtual prediction of anti-Escherichia coli activities and ADMET profiles: A chemoinformatic complementary approach for high-throughput screening

Speeding up Early Drug Discovery in Antiviral Research: A Fragment-Based in Silico Approach for the Design of Virtual Anti-Hepatitis C Leads

Synthesis and QSAR study of the anticancer activity of some novel indane carbocyclic nucleosides.

Targeting Beta-Blocker Drug-Drug Interactions with Fibrinogen Blood Plasma Protein: A Computational and Experimental Study

Theoretical insights on helix repacking as the origin of P-glycoprotein promiscuity

Towards the Discovery of a Novel Class of Monoamine Oxidase Inhibitors: Structure-Property-Activity and Docking Studies on Chromone Amides

Toxicity Assessment of the Binary Mixtures of Aquatic Organisms Based on Different Hypothetical Descriptors

Unified multi-target approach for the rational in silico design of anti-bladder cancer agents