All Stories

  1. Building realistic nanoparticles from crystal data using an easy web-based tool

    Article • Journal of Chemical Information and Modeling, December 2025, American Chemical Society (ACS)

    Dr Antreas Afantitis

  2. How environmental chemicals bind to hormone receptors: insights from computer simulations

    Article • Journal of Chemical Information and Modeling, October 2025, American Chemical Society (ACS)

    Dr Antreas Afantitis

  3. Optimizing nanoparticle-mediated drug delivery: insights from compartmental modeling via the CompSafeNano cloud platform

    Article • RSC Sustainability, January 2025, Royal Society of Chemistry

    Prof. Iseult Lynch, Dr Antreas Afantitis

  4. ASCOT: A web tool for the digital construction of energy minimized Ag, CuO, TiO2 spherical nanoparticles and calculation of their atomistic descriptors

    Article • Computational and Structural Biotechnology Journal, December 2024, Elsevier

    Prof. Iseult Lynch, Dr Antreas Afantitis

  5. Enalos Cloud Platform: A User-Oriented Approach to Cheminformatics and Advanced Materials Informatics

    Article • September 2024, ACM (Association for Computing Machinery)

    Dr Antreas Afantitis

  6. 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

    Article • Journal of Medicinal Chemistry, August 2024, American Chemical Society (ACS)

    Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, July 2024, MDPI AG

    Dr Antreas Afantitis

  8. ERAP Inhibitors in Autoimmunity and Immuno-Oncology: Medicinal Chemistry Insights

    Article • Journal of Medicinal Chemistry, July 2024, American Chemical Society (ACS)

    Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, May 2024, MDPI AG

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • Nanomaterials, April 2024, MDPI AG

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, November 2023, MDPI AG

    Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, March 2023, MDPI AG

    Dr Antreas Afantitis

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

    Article • Nanomaterials, November 2022, MDPI AG

    Prof. Iseult Lynch, Dr Antreas Afantitis

  14. Precision Medicine Approaches with Metabolomics and Artificial Intelligence

    Article • International Journal of Molecular Sciences, September 2022, MDPI AG

    Dr Antreas Afantitis

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

    Article • Journal of Cheminformatics, August 2022, Springer Science + Business Media

    Professor Dave A Winkler, Prof. Iseult Lynch, Dr Antreas Afantitis

  16. Representing and describing nanomaterials in predictive nanoinformatics

    Article • Nature Nanotechnology, August 2022, Springer Science + Business Media

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • Environmental Science Nano, January 2022, Royal Society of Chemistry

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, September 2021, MDPI AG

    Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, August 2021, MDPI AG

    Dr Antreas Afantitis

  20. Manually curated transcriptomics data collection for toxicogenomic assessment of engineered nanomaterials

    Article • Scientific Data, February 2021, Springer Science + Business Media

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, February 2021, MDPI AG

    Prof. Iseult Lynch, Dr Antreas Afantitis

  22. Editorial for the Special Issue From Nanoinformatics to Nanomaterials Risk Assessment and Governance

    Article • Nanomaterials, January 2021, MDPI AG

    Prof. Iseult Lynch, Dr Antreas Afantitis

  23. A first proposal for how to represent nanomaterials' composition and structure in a standardised way

    Article • Nanomaterials, December 2020, MDPI AG

    Prof. Iseult Lynch, Professor Dave A Winkler, Dr Antreas Afantitis

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

    Article • Nanomaterials, October 2020, MDPI AG

    Prof. Iseult Lynch, Dr Antreas Afantitis

  25. Structure-Based Discovery of Novel Chemical Classes of Autotaxin Inhibitors

    Article • International Journal of Molecular Sciences, September 2020, MDPI AG

    Dr Antreas Afantitis

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

    Article • Small, June 2020, Wiley

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • Nanomaterials, May 2020, MDPI AG

    Dr Antreas Afantitis

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

    Article • Nanomaterials, April 2020, MDPI AG

    Dr Antreas Afantitis

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

    Article • Nanomaterials, April 2020, MDPI AG

    Dr Antreas Afantitis

  30. Nanoinformatics: Artificial Intelligence and Nanotechnology in the New Decade

    Article • Combinatorial Chemistry & High Throughput Screening, March 2020, Bentham Science Publishers

    Dr Antreas Afantitis

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

    Article • Small, March 2020, Wiley

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • International Journal of Molecular Sciences, January 2020, MDPI AG

    Dr Antreas Afantitis

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

    Article • Hemoglobin, March 2019, Taylor & Francis

    Dr Antreas Afantitis, Dr Georgia Melagraki, Panayiotis Koutentis

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

    Article • Nanoscale Advances, January 2019, Royal Society of Chemistry

    Prof. Iseult Lynch, Dr Antreas Afantitis

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

    Article • Nanoscale Advances, January 2019, Royal Society of Chemistry

    Dr Antreas Afantitis

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

    Article • Medicinal Research Reviews, November 2018, Wiley

    Dr Antreas Afantitis

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

    Article • Nanotoxicology, September 2018, Taylor & Francis

    Dr Antreas Afantitis, Dr Georgia Melagraki, Prof. Iseult Lynch

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

    Article • Frontiers in Pharmacology, July 2018, Frontiers

    Dr Antreas Afantitis

  39. 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)

    Article • Current Topics in Medicinal Chemistry, July 2018, Bentham Science Publishers

    Dr Georgia Melagraki, thomas mavromoustakos, Dr Antreas Afantitis, Elias Eliopoulos, Dr Christos Papaneophytou

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

    Article • Journal of Medicinal Chemistry, April 2018, American Chemical Society (ACS)

    Dr Antreas Afantitis

  41. Computational toxicology: From cheminformatics to nanoinformatics

    Article • Food and Chemical Toxicology, February 2018, Elsevier

    Dr Antreas Afantitis

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

    Article • January 2018, Wiley

    Dr Antreas Afantitis

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

    Article • January 2018, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • January 2018, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • Food and Chemical Toxicology, December 2017, Elsevier

    Dr Antreas Afantitis

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

    Article • SLAS DISCOVERY, June 2017, SAGE Publications

    Dr Antreas Afantitis

  47. 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)

    Article • PLoS Computational Biology, April 2017, PLOS

    Dr Antreas Afantitis

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

    Article • Mini-Reviews in Medicinal Chemistry, January 2017, Bentham Science Publishers

    Dr Antreas Afantitis, Dr Georgia Melagraki

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

    Article • Mini-Reviews in Medicinal Chemistry, January 2017, Bentham Science Publishers

    Dr Antreas Afantitis, Dr Georgia Melagraki

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

    Article • Current Medicinal Chemistry, June 2016, Bentham Science Publishers

    Dr Antreas Afantitis, thomas mavromoustakos

  51. Editorial: Towards Open Access for Cheminformatics

    Article • Combinatorial Chemistry & High Throughput Screening, April 2016, Bentham Science Publishers

    Dr Antreas Afantitis

  52. Open-Source Chemoinformatics Software

    Article • January 2016, Springer Science + Business Media

    Dr Antreas Afantitis

  53. Open Source Chemoinformatics Software including KNIME Analytics Platform

    Article • January 2016, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • Current Topics in Medicinal Chemistry, June 2015, Bentham Science Publishers

    Dr Georgia Melagraki, Dr Antreas Afantitis

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

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, June 2015, Taylor & Francis

    Dr Antreas Afantitis

  56. Editorial (Thematic Issue: Advances in Cheminformatics: Drug Discovery, Computational Toxicology and Nanomaterials (Part II))

    Article • Combinatorial Chemistry & High Throughput Screening, April 2015, Bentham Science Publishers

    Dr Antreas Afantitis

  57. Rational Drug Design Paradigms: The Odyssey for Designing Better Drugs

    Article • Combinatorial Chemistry & High Throughput Screening, April 2015, Bentham Science Publishers

    Dr Antreas Afantitis, thomas mavromoustakos, Tahsin F Kellici, Dr Sotiris K Hadjikakou

  58. Editorial (Thematic Issue: Advances in Cheminformatics: Drug Discovery, Computational Toxicology and Nanomaterials (Part I))

    Article • Combinatorial Chemistry & High Throughput Screening, April 2015, Bentham Science Publishers

    Dr Georgia Melagraki, Dr Antreas Afantitis

  59. Meet our Editorial Board Members

    Article • Combinatorial Chemistry & High Throughput Screening, April 2015, Bentham Science Publishers

    Dr Georgia Melagraki, Dr Antreas Afantitis

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

    Article • Methods, January 2015, Elsevier

    Dr Antreas Afantitis, thomas mavromoustakos

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

    Article • Journal of Enzyme Inhibition and Medicinal Chemistry, November 2014, Taylor & Francis

    Dr Antreas Afantitis, Dr Sotiris K Hadjikakou

  62. Editorial

    Article • Combinatorial Chemistry & High Throughput Screening, June 2014, Bentham Science Publishers

    Dr Antreas Afantitis

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

    Article • European Journal of Medicinal Chemistry, June 2014, Elsevier

    Dr Antreas Afantitis

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

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Georgia Melagraki, Dr Antreas Afantitis

  65. Editorial

    Article • Combinatorial Chemistry & High Throughput Screening, November 2013, Bentham Science Publishers

    Dr Antreas Afantitis

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

    Article • Toxicology and Applied Pharmacology, October 2013, Elsevier

    Dr Antreas Afantitis

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

    Article • Chemometrics and Intelligent Laboratory Systems, April 2013, Elsevier

    Dr Antreas Afantitis

  68. 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

    Article • European Journal of Medicinal Chemistry, April 2013, Elsevier

    Dr Antreas Afantitis

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

    Article • Biochimica et Biophysica Acta (BBA) - Biomembranes, December 2012, Elsevier

    Dr Antreas Afantitis

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

    Article • Journal of Chemical Information and Modeling, November 2012, American Chemical Society (ACS)

    Dr Sotiris K Hadjikakou, Dr Antreas Afantitis

  71. 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

    Article • Journal of Chemical Information and Modeling, March 2012, American Chemical Society (ACS)

    Dr Antreas Afantitis

  72. Ligand and Structure Based Virtual Screening Strategies for Hit-Finding and Optimization of Hepatitis C Virus (HCV) Inhibitors

    Article • Current Medicinal Chemistry, June 2011, Bentham Science Publishers

    Dr Antreas Afantitis

  73. 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

    Article • European Journal of Medicinal Chemistry, February 2011, Elsevier

    Dr Antreas Afantitis

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

    Article • Molecules, January 2011, MDPI AG

    Dr Antreas Afantitis

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

    Article • Chemical Biology & Drug Design, October 2010, Wiley

    Dr Antreas Afantitis

  76. Collaborative development of predictive toxicology applications

    Article • Journal of Cheminformatics, August 2010, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • European Journal of Medicinal Chemistry, July 2009, Elsevier

    Dr Antreas Afantitis

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

    Article • Molecular Diversity, May 2009, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • Molecular Diversity, February 2009, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • European Journal of Medicinal Chemistry, February 2009, Elsevier

    Dr Antreas Afantitis

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

    Article • QSAR & Combinatorial Science, April 2008, Wiley

    Dr Antreas Afantitis

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

    Article • Bioorganic & Medicinal Chemistry, December 2007, Elsevier

    Dr Antreas Afantitis

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

    Article • Journal of Medicinal Chemistry, May 2007, American Chemical Society (ACS)

    Dr Antreas Afantitis

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

    Article • Journal of Computer-Aided Molecular Design, March 2007, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • QSAR & Combinatorial Science, October 2006, Wiley

    Dr Antreas Afantitis

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

    Article • Bioorganic & Medicinal Chemistry, October 2006, Elsevier

    Dr Antreas Afantitis

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

    Article • Molecular Diversity, August 2006, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • Molecular Diversity, June 2006, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • Journal of Molecular Modeling, May 2006, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • Polymer, April 2006, Elsevier

    Dr Antreas Afantitis

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

    Article • Bioorganic & Medicinal Chemistry, February 2006, Elsevier

    Dr Antreas Afantitis

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

    Article • Journal of Computer-Aided Molecular Design, February 2006, Springer Science + Business Media

    Dr Antreas Afantitis

  93. Prediction of toxicity using a novel RBF neural network training methodology

    Article • Journal of Molecular Modeling, November 2005, Springer Science + Business Media

    Dr Antreas Afantitis

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

    Article • Journal of Molecular Structure THEOCHEM, March 2005, Elsevier

    Dr Antreas Afantitis

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

    Article • ChemInform, January 2005, Wiley

    Dr Antreas Afantitis

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

    Article • Synthesis, July 2004, Thieme Publishing Group

    Dr Antreas Afantitis

  97. Development of nonlinear quantitative structure-activity relationships using rbf networks and evolutionary computing

    Article • January 2004, Elsevier

    Dr Antreas Afantitis

  98. Cyclisation of Novel Amino Oxo Esters to Tetramic Acids− Density Functional Theory Study of the Reaction Mechanism

    Article • European Journal of Organic Chemistry, December 2003, Wiley

    Dr Antreas Afantitis

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

    Article • IGI Global

    Dr Antreas Afantitis, thomas mavromoustakos