A. Afantitis

发表

Computer-Aided Drug Design of β-Secretase, γ-Secretase and Anti-Tau Inhibitors for the Discovery of Novel Alzheimer’s Therapeutics

Varnavas D. Mouchlis, V. D. Mouchlis, G. Melagraki, 2020, International journal of molecular sciences.

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

G. Melagraki, A. Afantitis, H. Sarimveis, 2006, Bioorganic & medicinal chemistry.

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

G. Melagraki, A. Afantitis, H. Sarimveis, 2005 .

Computational chemistry in the search for improved therapeutics for inflammatory and autoimmune diseases

G. Kollias, A. Afantitis, 2017 .

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

G. Melagraki, A. Afantitis, G. Mali, 2012, Biochimica et biophysica acta.

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

G. Melagraki, A. Afantitis, T. Mavromoustakos, 2017 .

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

G. Melagraki, A. Afantitis, 2013 .

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

George Kollias, Haralambos Sarimveis, Georgia Melagraki, 2010, Molecular Diversity.

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

Georgia Melagraki, Antreas Afantitis, Marina Kleanthous, 2017, Mini reviews in medicinal chemistry.

Towards an in silico integrated approach for testing and assessment of nanomaterials: from predicted indoor air concentrations to lung dose and biodistribution

G. Melagraki, A. Afantitis, H. Sarimveis, 2022, Environmental Science: Nano.

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

G. Melagraki, A. Afantitis, G. Kontopidis, 2018, SLAS discovery : advancing life sciences R & D.

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

Ivan Rusyn, Georgia Melagraki, Alexander Tropsha, 2013, Toxicology and applied pharmacology.

Strategy for Identification of Nanomaterials’ Critical Properties Linked to Biological Impacts: Interlinking of Experimental and Computational Approaches

Georgia Melagraki, Antreas Afantitis, Georgios Leonis, 2017 .

Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors.

Georgia Melagraki, Antreas Afantitis, Eleni Vrontaki, 2015, Methods.

Antiproliferative novel isoxazoles: modeling, virtual screening, synthesis, and bioactivity evaluation.

G. Melagraki, A. Afantitis, N. Fokialakis, 2014, European journal of medicinal chemistry.

In Silico Exploration for Identifying Structure–Activity Relationship of MEK Inhibition and Oral Bioavailability for Isothiazole Derivatives

George Kollias, Haralambos Sarimveis, Georgia Melagraki, 2010, Chemical biology & drug design.

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

G. Melagraki, A. Afantitis, 2015, Current topics in medicinal chemistry.

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

G. Melagraki, A. Afantitis, T. Mavromoustakos, 2016, Journal of enzyme inhibition and medicinal chemistry.

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

G. Melagraki, A. Afantitis, S. Grdadolnik, 2015, Journal of enzyme inhibition and medicinal chemistry.

Methods, models, mechanisms and metadata: Introducing the Nanotoxicology collection at F1000Research

A. Afantitis, I. Lynch, D. Martinez, 2021, F1000Research.

University of Birmingham Zetapotential readacross model utilizing nanodescriptors extracted via the nanoxtract image analysis tool available on the Enalos Nanoinformatics Cloud platform

A. Afantitis, I. Lynch, E. Valsami-Jones, 2020 .

Prediction of Autoignition Temperature for Diverse Organic Compounds using In Silico Methods and Molecular Descriptors

G. Melagraki, A. Afantitis, O. Igglessi-Markopoulou, 2010 .

In Silico Discovery of Plant-Origin Natural Product Inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

G. Kollias, G. Melagraki, A. Afantitis, 2018, Front. Pharmacol..

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

G. Melagraki, A. Afantitis, O. Igglessi-Markopoulou, 2011, Molecules.

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

G. Melagraki, L. Zacharia, A. Afantitis, 2019, Expert opinion on drug discovery.

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2006, Molecular Diversity.

Precision Medicine Approaches with Metabolomics and Artificial Intelligence

A. Afantitis, A. Sica, M. Falasca, 2022, International journal of molecular sciences.

Development and therapeutic potential of autotaxin small molecule inhibitors: From bench to advanced clinical trials

A. Afantitis, V. Aidinis, A. Matralis, 2018, Medicinal research reviews.

Structure-Based Discovery of Novel Chemical Classes of Autotaxin Inhibitors

G. Melagraki, A. Afantitis, V. Aidinis, 2020, International journal of molecular sciences.

Hydroxamic Acids Constitute a Novel Class of Autotaxin Inhibitors that Exhibit in Vivo Efficacy in a Pulmonary Fibrosis Model.

A. Afantitis, V. Aidinis, G. Kokotos, 2018, Journal of medicinal chemistry.

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.

G. Melagraki, A. Afantitis, G. Liapakis, 2013, European journal of medicinal chemistry.

Representing and describing nanomaterials in predictive nanoinformatics

E. Wyrzykowska, T. Puzyn, D. Greco, 2022, Nature Nanotechnology.

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

George Kollias, Haralambos Sarimveis, Georgia Melagraki, 2009, European journal of medicinal chemistry.

Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

Haralambos Sarimveis, Philip Doganis, Egon Willighagen, 2020, Nanomaterials.

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

G. Melagraki, A. Afantitis, D. Hadjipavlou-Litina, 2009, European journal of medicinal chemistry.

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2006, Bioorganic & medicinal chemistry.

Design and Synthesis of Novel Quinolinone-3-aminoamides and Their α-Lipoic Acid Adducts as Antioxidant and Anti-inflammatory Agents

G. Melagraki, A. Afantitis, D. Hadjipavlou-Litina, 2007 .

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2007, Bioorganic & medicinal chemistry.

A simple synthesis of functionalized 2-amino-3-cyano-4-chromones by application of the N-hydroxybenzotriazole methodology

G. Melagraki, A. Afantitis, O. Igglessi-Markopoulou, 2006 .

Synthesis of novel 2-pyrrolidinone and pyrrolidine derivatives and study of their inhibitory activity against autotaxin enzyme.

A. Afantitis, V. Aidinis, G. Kokotos, 2019, Bioorganic & medicinal chemistry.

Surface Functionalization of Graphene-Based Materials: Biological Behavior, Toxicology, and Safe-By-Design Aspects.

Andrew J Chetwynd, A. Afantitis, I. Lynch, 2021, Advanced biology.

Design and Synthesis of Novel Quinolinone-3-aminoamides and Their r-Lipoic Acid Adducts as Antioxidant and Anti-inflammatory Agents

G. Melagraki, A. Afantitis, D. Hadjipavlou-Litina, 2022 .

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2006, Journal of molecular modeling.

Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform

Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis, 2020, Nanomaterials.

Nanotechnology and artificial intelligence to enable sustainable and precision agriculture

G. Melagraki, A. Afantitis, I. Lynch, 2021, Nature Plants.

Daphnia magna and mixture toxicity with nanomaterials – Current status and perspectives in data-driven risk prediction

Laura-Jayne A. Ellis, G. Melagraki, A. Afantitis, 2022, Nano Today.

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

Haralambos Sarimveis, Tomasz Puzyn, Antreas Afantitis, 2020, Nanomaterials.

Transcriptomics in Toxicogenomics, Part II: Preprocessing and Differential Expression Analysis for High Quality Data

Haralambos Sarimveis, Tomasz Puzyn, Antreas Afantitis, 2020, Nanomaterials.

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

Haralambos Sarimveis, Tomasz Puzyn, Antreas Afantitis, 2020, Nanomaterials.

NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment

Jerzy Leszczynski, Haralambos Sarimveis, Philip Doganis, 2020, Computational and structural biotechnology journal.

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

Georgia Melagraki, Antreas Afantitis, Roberto Gambari, 2018, ChemMedChem.

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

Haralambos Sarimveis, Philip Doganis, Antreas Afantitis, 2020, Small.

Zeta-Potential Read-Across Model Utilizing Nanodescriptors Extracted via the NanoXtract Image Analysis Tool Available on the Enalos Nanoinformatics Cloud Platform.

Andreas Tsoumanis, Georgia Melagraki, Dimitra-Danai Varsou, 2020, Small.

Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL)

George Kollias, Georgia Melagraki, Thomas M. Mavromoustakos, 2017, PLoS Comput. Biol..

In Silico Identification and Evaluation of Natural Products as Potential Tumor Necrosis Factor Function Inhibitors Using Advanced Enalos Asclepios KNIME Nodes

G. Kollias, G. Melagraki, A. Afantitis, 2021, International journal of molecular sciences.

Advances in De Novo Drug Design: From Conventional to Machine Learning Methods

Varnavas D. Mouchlis, D. Greco, G. Melagraki, 2021, International journal of molecular sciences.

"Hit" to lead optimization and chemoinformatic studies for a new series of Autotaxin inhibitors.

G. Melagraki, A. Afantitis, V. Aidinis, 2023, European journal of medicinal chemistry.

Importance of Surface Topography in Both Biological Activity and Catalysis of Nanomaterials: Can Catalysis by Design Guide Safe by Design?

T. Puzyn, A. Afantitis, N. Coville, 2021, International journal of molecular sciences.

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

George Kollias, Georgia Melagraki, Thomas M. Mavromoustakos, 2012, J. Chem. Inf. Model..

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

George Kollias, Haralambos Sarimveis, Georgia Melagraki, 2009, Molecular Diversity.

Collaborative development of predictive toxicology applications

Pantelis Sopasakis, Surajit Ray, Haralambos Sarimveis, 2010, J. Cheminformatics.

Read-across predictions of nanoparticle hazard endpoints: a mathematical optimization approach

Haralambos Sarimveis, Georgia Melagraki, Dimitra-Danai Varsou, 2019, Nanoscale advances.

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2006, J. Comput. Aided Mol. Des..

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

Georgia Melagraki, Manthos G. Papadopoulos, Simona Golic Grdadolnik, 2012, J. Chem. Inf. Model..

Ecotoxicological read-across models for predicting acute toxicity of freshly dispersed versus medium-aged NMs to Daphnia magna.

Laura-Jayne A. Ellis, G. Melagraki, A. Afantitis, 2021, Chemosphere.

Risk Governance of Emerging Technologies Demonstrated in Terms of its Applicability to Nanomaterials.

Igor Linkov, Finbarr Murphy, Alena Bartonova, 2020, Small.

Metadata Stewardship in Nanosafety Research: Community-Driven Organisation of Metadata Schemas to Support FAIR Nanoscience Data

Philip Doganis, Antreas Afantitis, Georgia Melagraki, 2020, Nanomaterials.

Computational enrichment of physicochemical data for the development of a ζ-potential read-across predictive model with Isalos Analytics Platform.

G. Melagraki, A. Afantitis, I. Lynch, 2021, NanoImpact.

Using the Isalos platform to develop a (Q)SAR model that predicts metal oxide toxicity utilizing facet-based electronic, image analysis-based, and periodic table derived properties as descriptors

T. Puzyn, G. Melagraki, A. Afantitis, 2021, Structural Chemistry.

Image Analysis and Deep Learning Web Services for Nano informatics

Laura-Jayne A. Ellis, G. Melagraki, A. Afantitis, 2021, Chemometrics and Cheminformatics in Aquatic Toxicology.

An In Vitro Dosimetry Tool for the Numerical Transport Modeling of Engineered Nanomaterials Powered by the Enalos RiskGONE Cloud Platform

G. Melagraki, A. Afantitis, I. Lynch, 2022, Nanomaterials.

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

Andreas Tsoumanis, Georgia Melagraki, Antreas Afantitis, 2018, Nanotoxicology.

A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation

G. Melagraki, A. Afantitis, K. Papavasileiou, 2023, International journal of molecular sciences.

Defining the Surface Oxygen Threshold That Switches the Interaction Mode of Graphene Oxide with Bacteria

Andrew J Chetwynd, G. Melagraki, A. Afantitis, 2023, ACS nano.

Manually curated transcriptomics data collection for toxicogenomic assessment of engineered nanomaterials

D. Greco, G. Melagraki, A. Afantitis, 2021, Scientific Data.

Enalos Cloud Platform: Nanoinformatics and Cheminformatics Tools

Andreas Tsoumanis, Georgia Melagraki, Dimitra-Danai Varsou, 2020 .

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

Haralambos Sarimveis, Antreas Afantitis, Andreas Tsoumanis, 2018, Nanoscale advances.

An ancestral molecular response to nanomaterial particulates

T. Puzyn, D. Greco, G. Melagraki, 2023, Nature Nanotechnology.

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

Haralambos Sarimveis, Georgia Melagraki, Dimitra-Danai Varsou, 2017, Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association.

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2008 .

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2007, J. Comput. Aided Mol. Des..

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2006 .

A Novel RBF Neural Network Training Methodology to Predict Toxicity to Vibrio Fischeri

Haralambos Sarimveis, Alex Alexandridis, Georgia Melagraki, 2006, Molecular Diversity.

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

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2006 .

Enalos+ KNIME Nodes: New Cheminformatics Tools for Drug Discovery.

Andreas Tsoumanis, Georgia Melagraki, Dimitra-Danai Varsou, 2018, Methods in molecular biology.

Prospects and challenges for FAIR toxicogenomics data

D. Greco, G. Melagraki, A. Afantitis, 2021, Nature Nanotechnology.

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

G. Kollias, G. Melagraki, A. Afantitis, 2016, Mini reviews in medicinal chemistry.

NanoSolveIT integration of tools for assessment of human and environmental exposure to nanomaterials

Haralambos Sarimveis, Philip Doganis, Andreas Tsoumanis, 2021, Handbook of Functionalized Nanomaterials.

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).

G. Kollias, G. Melagraki, A. Afantitis, 2018, Current Topics in Medicinal Chemistry.

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

G. Melagraki, A. Afantitis, D. Hadjipavlou-Litina, 2007, Journal of Medicinal Chemistry.

Open Source Chemoinformatics Software including KNIME Analytics

Georgia Melagraki, Antreas Afantitis, Georgios Leonis, 2016, Handbook of Computational Chemistry.

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.

George Kollias, Haralambos Sarimveis, Georgia Melagraki, 2011, European journal of medicinal chemistry.

Metadata stewardship in nanosafety research: learning from the past, preparing for an “on-the-fly” FAIR future

Thomas E. Exner, Jaleesia D. Amos, G. Melagraki, 2023, Frontiers in Physics.

University of Birmingham Metadata stewardship in nanosafety research: learning from the past, preparing for an “on-the-fly” FAIR future

Thomas E. Exner, Jaleesia D. Amos, G. Melagraki, 2023 .

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

Georgia Melagraki, Antreas Afantitis, G. Melagraki, 2014 .

Open-Source Chemoinformatics Software

Georgia Melagraki, Antreas Afantitis, Georgios Leonis, 2016 .

Open Source Chemoinformatics Software including KNIME Analytics Platform

Georgia Melagraki, Antreas Afantitis, Georgios Leonis, 2016 .

Enalos Suite of tools: Enhance Cheminformatics and Nanoinformatics through KNIME.

Antreas Afantitis, Andreas Tsoumanis, Georgia Melagraki, 2020, Current medicinal chemistry.

University of Birmingham Nanotechnology and artificial intelligence to enable sustainable and precision agriculture

G. Melagraki, A. Afantitis, Peng Zhang, 2020 .

Prediction of toxicity using a novel RBF neural network training methodology

Haralambos Sarimveis, Georgia Melagraki, Antreas Afantitis, 2006, Journal of molecular modeling.

ASCOT: A Web Tool for the Digital Construction of Energy Minimized Ag, CuO, TiO2 Spherical Nanoparticles and Calculation of Their Atomistic Descriptors

G. Melagraki, A. Afantitis, A. Tsoumanis, 2024, Computational and Structural Biotechnology Journal.

In Vitro Toxicological Insights from the Biomedical Applications of Iron Carbide Nanoparticles in Tumor Theranostics: A Systematic Review and Meta-Analysis

G. Melagraki, A. Afantitis, I. Lynch, 2024, Nanomaterials.

Exploring the Binding Effects of Natural Products and Antihypertensive Drugs on SARS-CoV-2: An In Silico Investigation of Main Protease and Spike Protein

G. Melagraki, A. Afantitis, K. Papavasileiou, 2023, International journal of molecular sciences.

Computational and structural biotechnology meets nanoscience and advanced materials

A. Afantitis, Iseult Lynch, 2023, Computational and structural biotechnology journal.

Development of a Robust Read-Across Model for the Prediction of Biological Potency of Novel Peroxisome Proliferator-Activated Receptor Delta Agonists

G. Melagraki, A. Afantitis, I. Lynch, 2024, International journal of molecular sciences.

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

G. Melagraki, A. Afantitis, V. Aidinis, 2016, Current medicinal chemistry.

Examining Hemin and its Derivatives: Induction of Heme-Oxygenase-1 Activity and Oxidative Stress in Breast Cancer Cells through Collaborative Experimental Analysis and Molecular Dynamics Simulations.

A. Afantitis, A. M. Alsharabasy, Pau Farràs, 2024, Journal of medicinal chemistry.

Systematic Review of Naturally Derived Substances That Act as Inhibitors of the Nicotine Metabolizing Enzyme Cytochrome P450 2A6

G. Melagraki, L. Zacharia, A. Afantitis, 2024, International journal of molecular sciences.

Unmasking metabolic disruptors: The NEMESIS project's quest for Novel Biomarkers, Evidence on Adverse Effects, and Efficient Methodologies

A. Tardón, A. Afantitis, J. Grimalt, 2024, Open Research Europe.

In silico assessment of nanoparticle toxicity powered by the Enalos Cloud Platform: Integrating automated machine learning and synthetic data for enhanced nanosafety evaluation

G. Melagraki, A. Afantitis, A. Tsoumanis, 2024, Computational and structural biotechnology journal.

Application of Machine Learning in Nanotoxicology: A Critical Review and Perspective.

A. Afantitis, M. Vijver, Yunsong Mu, 2024, Environmental science & technology.

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

G. Melagraki, A. Afantitis, 2014 .