List of works - Georgia Melagraki

A Novel QSAR Model for Evaluating and Predicting the Inhibition Activity of Dipeptidyl Aspartyl Fluoromethylketones

article

A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform.

scientific article published in January 2015

A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.

scientific article published on 30 May 2009

A nanoinformatics decision support tool for the virtual screening of gold nanoparticle cellular association using protein corona fingerprints

scholarly article by Antreas Afantitis et al published 5 September 2018 in Nanotoxicology

A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes

scientific article published on 16 June 2006

A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas

scientific article

A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors

scientific article published in January 2007

A novel RBF neural network training methodology to predict toxicity to Vibrio fischeri

scientific article published in May 2006

A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis

scientific article published in August 2006

A safe-by-design tool for functionalised nanomaterials through the Enalos Nanoinformatics Cloud platform

scholarly article published 2019

An ancestral molecular response to nanomaterial particulates

Antiproliferative novel isoxazoles: Modeling, virtual screening, synthesis, and bioactivity evaluation

scholarly article by Evangelia Tzanetou et al published June 2014 in European Journal of Medicinal Chemistry

Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study

scientific article published on 06 June 2017

Cheminformatics and virtual screening studies of COMT inhibitors as potential Parkinson's disease therapeutics

scientific article published on 20 November 2019

Collaborative development of predictive toxicology applications

scientific article

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1

scientific article published on 15 November 2012

Comparative study of the AT₁ receptor prodrug antagonist candesartan cilexetil with other sartans on the interactions with membrane bilayers

scientific article published on 18 August 2012

Computational toxicology: From cheminformatics to nanoinformatics

scientific article published on 10 January 2018

Computer Aided Drug Design Approaches for Identification of Novel Autotaxin (ATX) Inhibitors

scientific article published on 21 March 2016

Consensus Predictive Model for Human K562 Cell Growth Inhibition through Enalos Cloud Platform

scientific article

Current Status and Future Prospects of Small-molecule Protein-protein Interaction (PPI) Inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

scientific article published on 01 January 2018

Design and synthesis of novel quinolinone-3-aminoamides and their alpha-lipoic acid adducts as antioxidant and anti-inflammatory agents

scientific article published on 20 April 2007

Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility

article

Development of Deep Learning Models for Predicting the Effects of Exposure to Engineered Nanomaterials on Daphnia magna

scientific article published on 17 June 2020

Development of a Predictive Pharmacophore Model and a 3D-QSAR Study for an in silico Screening of New Potent Bcr-Abl Kinase Inhibitors

scientific article published on January 2017

Editorial: Towards Open Access for Cheminformatics.

scientific article

Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles

scholarly article in RSC Advances, vol. 4 no. 92, 2014

Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium

Enalos Suite: New Cheminformatics Platform for Drug Discovery and Computational Toxicology

scientific article published on 01 January 2018

Enalos+ KNIME Nodes: New Cheminformatics Tools for Drug Discovery

scientific article published on 01 January 2018

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

scientific article from 2022

Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors

scientific article published on 27 March 2014

Functionalized 4-Hydroxy Coumarins: Novel Synthesis, Crystal Structure and DFT Calculations

scientific article published on 07 January 2011

Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure

scientific article published on 25 August 2007

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

scientific article

In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives

scientific article published on November 2010

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

scientific article (publication date: February 2006)

Ligand and structure based virtual screening strategies for hit-finding and optimization of hepatitis C virus (HCV) inhibitors.

scientific article published on January 2011

Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks.

scientific article published on 24 November 2010

MS-275 Chemical Analogues Promote Hemoglobin Production and Erythroid Differentiation of K562 Cells

scientific article published on 01 March 2019

Molecular modeling on pyrimidine-urea inhibitors of TNF-α production: an integrated approach using a combination of molecular docking, classification techniques, and 3D-QSAR CoMSIA.

scientific article

MouseTox: An online toxicity assessment tool for small molecules through Enalos Cloud platform

scientific article published on 4 October 2017

Novel Short-Step Synthesis of Functionalized γ-Phenyl-β-hydroxybutenoates and Their Cyclization to 4-Hydroxycoumarins via the N-Hydroxybenzotriazole Methodology

Novel Short-Step Synthesis of Functionalized γ-Phenyl-β-hydroxybutenoates and their Cyclization to 4-Hydroxycoumarins via the N-Hydroxybenzotriazole Methodology

Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening

scientific article

Prediction of high weight polymers glass transition temperature using RBF neural networks

Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model

article

Prediction of toxicity using a novel RBF neural network training methodology

scientific article published on 8 November 2005

Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors.

scientific article published on 10 February 2009

QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices

scientific article published on 5 October 2005

Quantitative Nanostructure-Activity Relationship Models for the Risk Assessment of NanoMaterials

scientific article published in 2017

Quantitative Nanostructure-Activity Relationship Models for the Risk Assessment of NanoMaterials

Rational design, efficient syntheses and biological evaluation of N,N'-symmetrically bis-substituted butylimidazole analogs as a new class of potent Angiotensin II receptor blockers

scientific article published on 2 January 2013

Representing and describing nanomaterials in predictive nanoinformatics

scientific article published on 18 August 2022

Searching for Novel Janus Kinase-2 Inhibitors Using a Combination of Pharmacophore Modeling, 3D-QSAR Studies and Virtual Screening

scientific article published on 19 September 2016

Searching for anthranilic acid-based thumb pocket 2 HCV NS5B polymerase inhibitors through a combination of molecular docking, 3D-QSAR and virtual screening

scientific article published on 10 June 2015

Stability and binding effects of silver(I) complexes at lipoxygenase-1

Synthesis and evaluation of the antioxidant and anti-inflammatory activity of novel coumarin-3-aminoamides and their alpha-lipoic acid adducts

scientific article published on 19 January 2009

Transcriptomics in Toxicogenomics, Part I: Experimental Design, Technologies, Publicly Available Data, and Regulatory Aspects

scientific article published on 15 April 2020

Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment

scientific article published on 08 April 2020

List of works by Georgia Melagraki

A Novel QSAR Model for Evaluating and Predicting the Inhibition Activity of Dipeptidyl Aspartyl Fluoromethylketones

A Risk Assessment Tool for the Virtual Screening of Metal Oxide Nanoparticles through Enalos InSilicoNano Platform.

A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs.

A nanoinformatics decision support tool for the virtual screening of gold nanoparticle cellular association using protein corona fingerprints

A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes

A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas

A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors

A novel RBF neural network training methodology to predict toxicity to Vibrio fischeri

A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis

A safe-by-design tool for functionalised nanomaterials through the Enalos Nanoinformatics Cloud platform

An ancestral molecular response to nanomaterial particulates

Antiproliferative novel isoxazoles: Modeling, virtual screening, synthesis, and bioactivity evaluation

Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-α Study

Cheminformatics and virtual screening studies of COMT inhibitors as potential Parkinson's disease therapeutics

Collaborative development of predictive toxicology applications

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1

Comparative study of the AT₁ receptor prodrug antagonist candesartan cilexetil with other sartans on the interactions with membrane bilayers

Computational toxicology: From cheminformatics to nanoinformatics

Computer Aided Drug Design Approaches for Identification of Novel Autotaxin (ATX) Inhibitors

Consensus Predictive Model for Human K562 Cell Growth Inhibition through Enalos Cloud Platform

Current Status and Future Prospects of Small-molecule Protein-protein Interaction (PPI) Inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

Design and synthesis of novel quinolinone-3-aminoamides and their alpha-lipoic acid adducts as antioxidant and anti-inflammatory agents

Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility

Development of Deep Learning Models for Predicting the Effects of Exposure to Engineered Nanomaterials on Daphnia magna

Development of a Predictive Pharmacophore Model and a 3D-QSAR Study for an in silico Screening of New Potent Bcr-Abl Kinase Inhibitors

Editorial: Towards Open Access for Cheminformatics.

Enalos InSilicoNano platform: an online decision support tool for the design and virtual screening of nanoparticles

Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium

Enalos Suite: New Cheminformatics Platform for Drug Discovery and Computational Toxicology

Enalos+ KNIME Nodes: New Cheminformatics Tools for Drug Discovery

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials

Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors

Functionalized 4-Hydroxy Coumarins: Novel Synthesis, Crystal Structure and DFT Calculations

Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure

Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches

In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives

Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques

Ligand and structure based virtual screening strategies for hit-finding and optimization of hepatitis C virus (HCV) inhibitors.

Ligand-based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks.

MS-275 Chemical Analogues Promote Hemoglobin Production and Erythroid Differentiation of K562 Cells

Molecular modeling on pyrimidine-urea inhibitors of TNF-α production: an integrated approach using a combination of molecular docking, classification techniques, and 3D-QSAR CoMSIA.

MouseTox: An online toxicity assessment tool for small molecules through Enalos Cloud platform

Novel Short-Step Synthesis of Functionalized γ-Phenyl-β-hydroxybutenoates and Their Cyclization to 4-Hydroxycoumarins via the N-Hydroxybenzotriazole Methodology

Novel Short-Step Synthesis of Functionalized γ-Phenyl-β-hydroxybutenoates and their Cyclization to 4-Hydroxycoumarins via the N-Hydroxybenzotriazole Methodology

Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening

Prediction of high weight polymers glass transition temperature using RBF neural networks

Prediction of intrinsic viscosity in polymer–solvent combinations using a QSPR model

Prediction of toxicity using a novel RBF neural network training methodology

Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors.

QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices

Quantitative Nanostructure-Activity Relationship Models for the Risk Assessment of NanoMaterials

Quantitative Nanostructure-Activity Relationship Models for the Risk Assessment of NanoMaterials

Quantitative Nanostructure-Activity Relationship Models for the Risk Assessment of NanoMaterials

Rational design, efficient syntheses and biological evaluation of N,N'-symmetrically bis-substituted butylimidazole analogs as a new class of potent Angiotensin II receptor blockers

Representing and describing nanomaterials in predictive nanoinformatics

Searching for Novel Janus Kinase-2 Inhibitors Using a Combination of Pharmacophore Modeling, 3D-QSAR Studies and Virtual Screening

Searching for anthranilic acid-based thumb pocket 2 HCV NS5B polymerase inhibitors through a combination of molecular docking, 3D-QSAR and virtual screening

Stability and binding effects of silver(I) complexes at lipoxygenase-1

Synthesis and evaluation of the antioxidant and anti-inflammatory activity of novel coumarin-3-aminoamides and their alpha-lipoic acid adducts

Transcriptomics in Toxicogenomics, Part I: Experimental Design, Technologies, Publicly Available Data, and Regulatory Aspects

Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment