-
Atom-level descriptors and explainable prediction of iron carbide nanoparticles' cytotoxicity via the Enalos Cloud platform
Antoniou, M., Varsou, D.-D., Tsoumanis, A., Melagraki, G., Lynch, I., Afantitis, A.
Nanoscale Advances, 8(2), 646β661, 2026
DOI β
-
HydroNanoConstruct: A Web Application for Digital Construction, Crystal Growth Investigation, and Atomistic Descriptor Calculation of Hydrated Metal Oxide Nanoparticles Powered by the EosCloud Platform
Kolokathis, P.D., Sourpis, A., Mintis, D., Tsoumanis, A., Melagraki, G., Velimirovic, M., et al. (8 authors)
Journal of Chemical Information and Modeling, 66(1), 1β6, 2026
DOI β
-
Novel Dorsomorphin Derivatives: Molecular Modeling, Synthesis, and Bioactivity Evaluation
Tzanetou, E.N., Liekens, S., Kasiotis, K.M., Fokialakis, N., Tsafantakis, N., SanMartΓn, R., et al. (10 authors)
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Repurposing Drug Explorer (ReDEx): A Tool for Integrating Disease Networks, Drug Similarity Algorithms and Functional Exploration Powered by Enalos Cloud Platform
Giannakou, D., Papavasiliou, C., Zareifi, D., Tzoupis, H., Papavasileiou, K.D., Tsoumanis, A., et al. (10 authors)
Journal of Molecular Biology, 2026
DOI β
-
CRUSADE project: Recycling technologies for ELV components to create a sustainable source of market grade materials for EU applications
Yakoumis, I., Moschovi, A.-M., Thoda, O., Katsiapi, A., Stamatopoulou, P., Charitos, A., et al. (55 authors)
Computational and Structural Biotechnology Journal, 33, 28β42, 2026
DOI β
-
Rigorous data curation, enrichment and meta-analysis enable autoML prediction of plant length responses to nanoparticles powered by the Enalos Cloud platform
Varsou, D.-D., Theodori, A., Papadiamantis, A.G., Tsoumanis, A., Zouraris, D., Antoniou, M., et al. (10 authors)
Environmental Science: Nano, 13(1), 621β640, 2026
DOI β
-
nanoPharos: A case study on FAIR (Nano)material (Meta)data management
Papadiamantis, A.G., Tsoumanis, A., Melagraki, G., Lynch, I., Afantitis, A.
-
CompSafeNano project: NanoInformatics approaches for safe-by-design nanomaterials
Zouraris, D., Mavrogiorgis, A., Tsoumanis, A., SaarimΓ€ki, L.A., del Giudice, G., Federico, A., et al. (49 authors)
Computational and Structural Biotechnology Journal, 29, 13β28, 2025
DOI β
-
EthnoHERBS: Harnessing traditional herbal knowledge for biodiversity conservation and innovative health solutions
Zouraris, D., Graikou, K., Vasileiou, P., Dimitrov, V., StevanoviΔ, Z.D., Bilia, A.R., et al. (18 authors)
Computational and Structural Biotechnology Journal, 29, 85β94, 2025
DOI β
-
INSIGHT: An integrated framework for safe and sustainable chemical and material assessment
Serra, A., Zouraris, D., Schaffert, A., Torres Maia, M., Tsiros, P., Virmani, I., et al. (55 authors)
Computational and Structural Biotechnology Journal, 29, 125β137, 2025
DOI β
-
MicroPlasticFate web application: Multimedia environmental fate modelling of microplastic particles via the Enalos Cloud Platform
Papavasiliou, C., Mintis, D., Tsoumanis, A., Karaoli, A., Lynch, I., Krause, S., et al. (10 authors)
Bioresource Technology Reports, 30, 2025
DOI β
-
Prediction of bloodβbrain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks
Koutroumpa, N.-M., Tsoumanis, A., Sarimveis, H., Lynch, I., Melagraki, G., Afantitis, A.
Journal of Cheminformatics, 17(1), 2025
DOI β
-
A stratified treatment algorithm in psychiatry: a program on stratified pharmacogenomics in severe mental illness (Psych-STRATA): concept, objectives and methodologies of a multidisciplinary project funded by Horizon Europe
Baune, B.T., Fromme, S.E., Γ
berg, M., Adli, M., Afantitis, A., Akkouh, I., et al. (75 authors)
European Archives of Psychiatry and Clinical Neuroscience, 275(5), 1453β1464, 2025
DOI β
-
PFAS-Biomolecule Interactions: Case Study Using Asclepios Nodes and Automated Workflows in KNIME for Drug Discovery and Toxicology
Papavasileiou, K.D., Tsoumanis, A., Lagarias, P., Kolokathis, P.D., Koutroumpa, N.-M., Melagraki, G., et al. (7 authors)
Methods in Molecular Biology, 2834, 393β441, 2025
DOI β
-
A Nano Risk Governance Portal supporting risk governance of nanomaterials and nano-enabled products
Isigonis, P., Bouman, E.A., Varsou, D.-D., Jensen, K.A., Fransman, W., Drobne, D., et al. (11 authors)
Computational and Structural Biotechnology Journal, 29, 177β185, 2025
DOI β
-
Going digital to boost safe and sustainable materials innovation markets. The digital safe-and-sustainability-by-design innovation approach of the PINK project
Exner, T.E., Dokler, J., Friedrichs, S., Seitz, C., Bleken, F.L., Friis, J., et al. (28 authors)
Computational and Structural Biotechnology Journal, 29, 110β124, 2025
DOI β
-
H2 Production from Ammonia Borane: Integrating Experiments, Computational Fluid Dynamics, and Statistical Analysis for Predicting and Optimizing Process and Reactor Design
Adamou, P., Harkou, E., Bellomi, S., Barlocco, I., Mintis, D., Afantitis, A., et al. (12 authors)
-
UANanoDock: A Web-Based UnitedAtom Multiscale Nanodocking Tool for Predicting Protein Adsorption onto Nanoparticles
Subbotina, J., Kolokathis, P.D., Tsoumanis, A., Sidiropoulos, N.K., Rouse, I., Lynch, I., et al. (8 authors)
Journal of Chemical Information and Modeling, 65(7), 3142β3153, 2025
DOI β
-
Optimizing nanoparticle-mediated drug delivery: insights from compartmental modeling via the CompSafeNano cloud platform
Tsiros, P., Chimarios, N., Zouraris, D., Tsoumanis, A., Sarimveis, H., Melagraki, G., et al. (8 authors)
RSC Sustainability, 3(3), 1494β1506, 2025
DOI β
-
Application of CFD, statistical analysis and DoE for optimising H2 generation through ammonia borane catalytic hydrolysis: A novel approach for multiobjective optimisation
Michael, A., Adamou, P., Harkou, E., Christodoulou, C., Barlocco, I., Mintis, D., et al. (13 authors)
Chemical Engineering Journal, 525, 2025
DOI β
-
LungDepo: modelling the regional particle deposition in the human lung via the Enalos Cloud platform
Mintis, D., Varsou, D.-D., Kolokathis, P.D., Tsoumanis, A., Melagraki, G., Seif, J.P., et al. (9 authors)
Environmental Science: Nano, 12(8), 3921β3937, 2025
DOI β
-
Titania: an integrated tool for in silico molecular property prediction and NAM-based modeling
Koutroumpa, N.-M., Antoniou, M., Varsou, D.-D., Papavasileiou, K.D., Sidiropoulos, N.K., Kyprianou, C., et al. (11 authors)
Molecular Diversity, 29(4), 3555β3573, 2025
DOI β
-
Discovery of Novel Allosteric Inhibitor Hits for Insulin-Regulated Aminopeptidase Provides Insights on Enzymatic Mechanism
Georgaki, G., Koutroumpa, N.-M., Lagarias, P., Afantitis, A., Papakyriakou, A., Stratikos, E.
ACS Omega, 10(17), 17960β17972, 2025
DOI β
-
BMDx2: A Tool for Integrating Toxicogenomics-Based Dose-Dependency Analysis and AOP-Based Mechanistic Insights
Serra, A., Fratello, M., Migliaccio, G., Di Lieto, E., Maia, M.T., SaarimΓ€ki, L.A., et al. (13 authors)
-
Assessment of the Binding Patterns for Endocrine Disrupting Chemicals in Complex with Estrogen and Androgen Receptors by Leveraging the Asclepios Enalos KNIME Nodes
Tzoupis, H., Papadourakis, M., Papavasileiou, K.D., Burk, O., Lauschke, V.M., Tsoumanis, A., et al. (8 authors)
Journal of Chemical Information and Modeling, 65(21), 11950β11964, 2025
DOI β
-
A Systematic Literature Review of Reproductive Toxicological Studies on Phthalates
Moghazy, M., Papathanasiou, M., Tzoupis, H., Papavasileiou, K.D., Xing, C., Lauschke, V.M., et al. (8 authors)
International Journal of Molecular Sciences, 26(18), 2025
DOI β
-
Effect of pH, Temperature, Molecular Weight and Salt Concentration on the Structure and Hydration of Short Poly(N,N-dimethylaminoethyl methacrylate) Chains in Dilute Aqueous Solutions: A Combined Experimental and Molecular Dynamics Study
Mintis, D., DompΓ©, M., Kolokathis, P.D., Van Der Gucht, J., Afantitis, A., Mavrantzas, V.G.
-
Atomistic-Level Insights into the Role of Mutations in the Engineering of PET Hydrolases: A Systematic Review
Karaoli, A., Tzoupis, H., Papavasileiou, K.D., Papadiamantis, A.G., Mintis, D., Kiranoudis, C.T., et al. (9 authors)
International Journal of Molecular Sciences, 26(16), 2025
DOI β
-
Wisdom of Crowds for Supporting the Safety Evaluation of Nanomaterials
SaarimΓ€ki, L.A., Fratello, M., del Giudice, G., Di Lieto, E., Afantitis, A., Alenius, H., et al. (27 authors)
Environmental Science and Technology, 59(29), 14969β14980, 2025
DOI β
-
Unmasking metabolic disruptors: The NEMESIS project's quest for Novel Biomarkers, Evidence on Adverse Effects, and Efficient Methodologies
HakomΓ€ki, H., PitkΓ€nen, S., Levonen, A.-L., Honkakoski, P., Greco, D., D'Alessandro, N., et al. (27 authors)
Open Research Europe, 4, 2025
DOI β
-
Challenges and Future Directions in Assessing the Quality and Completeness of Advanced Materials Safety Data for Re-Usability: A Position Paper From the Nanosafety Community
Dumit, V.I., Furxhi, I., Nymark, P., Afantitis, A., Ammar, A., Amorim, M.J.B., et al. (44 authors)
Advanced Sustainable Systems, 2025
DOI β
-
SimpleBox4Planet: environmental fate modelling of PFASs and their alternatives via the Enalos Cloud Platform
Mintis, D., Papavasiliou, C., Varsou, D.-D., Tsoumanis, A., Melagraki, G., Seif, J.P., et al. (12 authors)
-
CHIASMA: Advancing chemicals and materials safety and sustainability assessments through innovative integration of in vitro and in silico (new approach) methodologies
Weber, P., Arnesdotter, E., Attar, N., Friedrichs, S., Seitz, C., Chowdhury, R.R., et al. (45 authors)
Computational and Structural Biotechnology Journal, 29, 305β327, 2025
DOI β
-
High Gain Lens-Loaded Circularly Polarized Antennas for RF Jamming Applications
Chatzichristodoulou, D., Vryonides, P., Mintis, D., Anastasiou, C., Afantitis, A., Nikolaou, S.
International Conference on Modern Circuits and Systems Technologies, MOCAST, 2025
DOI β
-
Large Language Models Meet Molecules: A Systematic Review of Advances and Challenges in AI-Driven Cheminformatics
Umer, M.S., Nabeel, M., Athar, U., Lynch, I., Afantitis, A., Ullah, S., et al. (7 authors)
Archives of Computational Methods in Engineering, 2025
DOI β
-
SbD4Skin by EosCloud: Integrating multi-view molecular representation for predicting skin sensitization, irritation, and acute dermal toxicity
Koutroumpa, N.-M., Varsou, D.-D., Kolokathis, P.D., Antoniou, M., Papavasileiou, K.D., Papadopoulou, E., et al. (11 authors)
Computational and Structural Biotechnology Journal, 29, 222β235, 2025
DOI β
-
Predicting peroxisome proliferator-activated receptor gamma potency of small molecules: a synergistic consensus model and deep learning binding affinity approach powered by Enalos Cloud Platform
Antoniou, M., Papavasileiou, K.D., Tsoumanis, A., Melagraki, G., Afantitis, A.
-
DIAGONAL Decision Support System (DSS) for Advanced Nanomaterial Risk Management Powered by Enalos Cloud Platform
Zouraris, D., Tsoumanis, A., Sidiropoulos, N.K., Mintis, D., RollΓ³n, B.P., Vela, V.V., et al. (8 authors)
Challenges and Advances in Computational Chemistry and Physics, 40, 221β246, 2025
DOI β
-
In silico assessment of nanoparticle toxicity powered by the Enalos Cloud Platform: Integrating automated machine learning and synthetic data for enhanced nanosafety evaluation
Varsou, D.-D., Kolokathis, P.D., Antoniou, M., Sidiropoulos, N.K., Tsoumanis, A., Papadiamantis, A.G., et al. (9 authors)
Computational and Structural Biotechnology Journal, 25, 47β60, 2024
DOI β
-
Application of Machine Learning in Nanotoxicology: A Critical Review and Perspective
Zhou, Y., Wang, Y., Peijnenburg, W., Vijver, M.G., Balraadjsing, S., Dong, Z., et al. (15 authors)
Environmental Science and Technology, 2024
DOI β
-
Safety-by-design and engineered nanomaterials: the need to move from theory to practice
Trump, B.D., Antunes, D., Palma-Oliveira, J., Nelson, A., HudecovΓ‘, A.M., RundΓ©n-Pran, E., et al. (16 authors)
Environment Systems and Decisions, 44(1), 177β188, 2024
DOI β
-
The role of FAIR nanosafety data and nanoinformatics in achieving the UN sustainable development goals: the NanoCommons experience
Serrano, B.A., Gheorghe, L.C., Exner, T.E., Resch, S., Wolf, C., Himly, M., et al. (18 authors)
RSC Sustainability, 2(5), 1378β1399, 2024
DOI β
-
ERAP Inhibitors in Autoimmunity and Immuno-Oncology: Medicinal Chemistry Insights
Fougiaxis, V., He, B., Khan, T., Vatinel, R., Koutroumpa, N.-M., Afantitis, A., et al. (10 authors)
Journal of Medicinal Chemistry, 67(14), 11597β11621, 2024
DOI β
-
ASCOT: A web tool for the digital construction of energy minimized Ag, CuO, TiO2 spherical nanoparticles and calculation of their atomistic descriptors
Kolokathis, P.D., Voyiatzis, E., Sidiropoulos, N.K., Tsoumanis, A., Melagraki, G., TΓ€mm, K., et al. (8 authors)
Computational and Structural Biotechnology Journal, 25, 34β46, 2024
DOI β
-
NanoConstruct: A web application builder of ellipsoidal nanoparticles for the investigation of their crystal growth, stability, and the calculation of atomistic descriptors
Kolokathis, P.D., Zouraris, D., Voyiatzis, E., Sidiropoulos, N.K., Tsoumanis, A., Melagraki, G., et al. (9 authors)
Computational and Structural Biotechnology Journal, 25, 81β90, 2024
DOI β
-
Easy-MODA: Simplifying standardised registration of scientific simulation workflows through MODA template guidelines powered by the Enalos Cloud Platform
Kolokathis, P.D., Sidiropoulos, N.K., Zouraris, D., Varsou, D.-D., Mintis, D., Tsoumanis, A., et al. (24 authors)
Computational and Structural Biotechnology Journal, 25, 256β268, 2024
DOI β
-
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
Alsharabasy, A.M., Lagarias, P., Papavasileiou, K.D., Afantitis, A., FarrΓ s, P., Glynn, S., et al. (7 authors)
Journal of Medicinal Chemistry, 67(17), 15411β15427, 2024
DOI β
-
Systematic Review of Naturally Derived Substances That Act as Inhibitors of the Nicotine Metabolizing Enzyme Cytochrome P450 2A6
Tzoupis, H., Papavasileiou, K.D., Papatzelos, S., Mavrogiorgis, A., Zacharia, L.C., Melagraki, G., et al. (7 authors)
International Journal of Molecular Sciences, 25(15), 2024
DOI β
-
In Vitro Toxicological Insights from the Biomedical Applications of Iron Carbide Nanoparticles in Tumor Theranostics: A Systematic Review and Meta-Analysis
Antoniou, M., Melagraki, G., Lynch, I., Afantitis, A.
-
NanoTube Construct: A web tool for the digital construction of nanotubes of single-layer materials and the calculation of their atomistic descriptors powered by Enalos Cloud Platform
Kolokathis, P.D., Zouraris, D., Sidiropoulos, N.K., Tsoumanis, A., Melagraki, G., Lynch, I., et al. (7 authors)
Computational and Structural Biotechnology Journal, 25, 230β242, 2024
DOI β
-
Discovery of the First-in-Class Inhibitors of Hypoxia Up-Regulated Protein 1 (HYOU1) Suppressing Pathogenic Fibroblast Activation
Papadopoulou, D., Mavrikaki, V., Charalampous, F., Tzaferis, C., Samiotaki, M., Papavasileiou, K.D., et al. (16 authors)
Angewandte Chemie - International Edition, 63(14), 2024
DOI β
-
NanoBioAccumulate: Modelling the uptake and bioaccumulation of nanomaterials in soil and aquatic invertebrates via the Enalos DIAGONAL Cloud Platform
Mintis, D., Cheimarios, N., Tsoumanis, A., Papadiamantis, A.G., van den Brink, N.W., van Lingen, H.J., et al. (9 authors)
Computational and Structural Biotechnology Journal, 25, 243β255, 2024
DOI β
-
Are Ni-SiC nanoparticle electroplated coatings a safer alternative to hard chromium? A comprehensive aging, toxicity, and in silico study to assess safety by design
Chakraborty, S., Langford, N., Kohl, Y., Varsou, D.-D., Stokes, W., Papaioannou, E., et al. (14 authors)
Environmental Science: Nano, 12(1), 894β908, 2024
DOI β
-
Development of a Robust Read-Across Model for the Prediction of Biological Potency of Novel Peroxisome Proliferator-Activated Receptor Delta Agonists
Antoniou, M., Papavasileiou, K.D., Melagraki, G., Dondero, F., Lynch, I., Afantitis, A.
International Journal of Molecular Sciences, 25(10), 2024
DOI β
-
Identification of two novel chemical classes of Autotaxin (ATX) inhibitors using Enalos Asclepios KNIME nodes
Stylianaki, E.-A., Mouchlis, V.D., Magkrioti, C., Papavasileiou, K.D., Afantitis, A., Matralis, A.N., et al. (7 authors)
Bioorganic and Medicinal Chemistry Letters, 103, 2024
DOI β
-
The round-robin approach applied to nanoinformatics: consensus prediction of nanomaterials zeta potential
Varsou, D.-D., Banerjee, A., Roy, J., Roy, K., Savva, G., Sarimveis, H., et al. (12 authors)
Beilstein Journal of Nanotechnology, 15, 1536β1553, 2024
DOI β
-
A systematic review on the state-of-the-art and research gaps regarding inorganic and carbon-based multicomponent and high-aspect ratio nanomaterials
Papadiamantis, A.G., Mavrogiorgis, A., Papatzelos, S., Mintis, D., Melagraki, G., Lynch, I., et al. (7 authors)
Computational and Structural Biotechnology Journal, 25, 211β229, 2024
DOI β
-
Computational and structural biotechnology meets nanoscience and advanced materials
Afantitis, A., Lynch, I.
Computational and Structural Biotechnology Journal, 25, 1β2, 2024
DOI β
-
Polarization Converter Metasurface using Machine Learning Methods for Bandwidth Enhancement
Chatzichristodoulou, D., Vryonides, P., Nikolaou, S., Varsou, D.-D., Antoniou, M., Mintis, D., et al. (7 authors)
2024 13th International Conference on Modern Circuits and Systems Technologies, MOCAST 2024 - Proceedings, 2024
DOI β
-
Atomistic insights into the morphological dynamics of gold and platinum nanoparticles: MD simulations in vacuum and aqueous media
Voyiatzis, E., Valsami-Jones, E., Afantitis, A.
Beilstein Journal of Nanotechnology, 15, 995β1009, 2024
DOI β
-
Exploring Ethical Impacts of Nanomaterials for Wastewater Remediation
Malsch, I., Isigonis, P., Bouman, E.A., Afantitis, A., Melagraki, G., Antunes, D., et al. (7 authors)
Water Resources Development and Management, Part F2884, 275β288, 2024
DOI β
-
Enalos Cloud Platform: A User-Oriented Approach to Cheminformatics and Advanced Materials Informatics
Varsou, D.-D., Tsoumanis, A., Kolokathis, P.D., Mintis, D., Papavasileiou, K.D., Sidiropoulos, N.K., et al. (8 authors)
ACM International Conference Proceeding Series, 2024
DOI β
-
An ancestral molecular response to nanomaterial particulates
del Giudice, G., Serra, A., SaarimΓ€ki, L.A., Kotsis, K., Rouse, I., Colibaba, S.A., et al. (24 authors)
Nature Nanotechnology, 18(8), 957β966, 2023
DOI β
-
Defining the Surface Oxygen Threshold That Switches the Interaction Mode of Graphene Oxide with Bacteria
Guo, Z., Zhang, P., Xie, C., Voyiatzis, E., Faserl, K., Chetwynd, A.J., et al. (13 authors)
ACS Nano, 17(7), 6350β6361, 2023
DOI β
-
A Systematic Review of Deep Learning Methodologies Used in the Drug Discovery Process with Emphasis on In Vivo Validation
Koutroumpa, N.-M., Papavasileiou, K.D., Papadiamantis, A.G., Melagraki, G., Afantitis, A.
International Journal of Molecular Sciences, 24(7), 2023
DOI β
-
Nanoinformatics and artificial intelligence for nano-enabled sustainable agriculture
Varsou, D.-D., Zhang, P., Afantitis, A., Guo, Z., Lynch, I., Melagraki, G.
Nano-enabled Sustainable and Precision Agriculture, 503β531, 2023
DOI β
-
Harmonising knowledge for safer materials via the βNanoCommonsβ Knowledge Base
Maier, D., Exner, T.E., Papadiamantis, A.G., Ammar, A., Tsoumanis, A., Doganis, P., et al. (27 authors)
Frontiers in Physics, 11, 2023
DOI β
-
Metadata stewardship in nanosafety research: learning from the past, preparing for an βon-the-flyβ FAIR future
Exner, T.E., Papadiamantis, A.G., Melagraki, G., Amos, J.D., Bossa, N., Gakis, G.P., et al. (23 authors)
Frontiers in Physics, 11, 2023
DOI β
-
Exploring the Binding Effects of Natural Products and Antihypertensive Drugs on SARS-CoV-2: An In Silico Investigation of Main Protease and Spike Protein
Moschovou, K., Antoniou, M., Chontzopoulou, E., Papavasileiou, K.D., Melagraki, G., Afantitis, A., et al. (7 authors)
International Journal of Molecular Sciences, 24(21), 2023
DOI β
-
βHitβ to lead optimization and chemoinformatic studies for a new series of Autotaxin inhibitors
Stylianaki, E.-A., Magkrioti, C., Ladopoulou, E.M., Papavasileiou, K.D., Lagarias, P., Melagraki, G., et al. (12 authors)
European Journal of Medicinal Chemistry, 249, 2023
DOI β
-
Recent Advances in Computational Modeling of BACE1 Inhibitors as Anti-Alzheimer Agents
Papavasileiou, K.D., Dondero, F., Melagraki, G., Afantitis, A.
Neuromethods, 203, 73β97, 2023
DOI β
-
Testing ethical impact assessment for nano risk governance
Malsch, I., Isigonis, P., Bouman, E.A., Afantitis, A., Melagraki, G., Dusinska, M.
Open Research Europe, 3, 2023
DOI β
-
Representing and describing nanomaterials in predictive nanoinformatics
Wyrzykowska, E., MikoΕajczyk, A., Lynch, I., Jeliazkova, N., Kochev, N., Sarimveis, H., et al. (18 authors)
Nature Nanotechnology, 17(9), 924β932, 2022
DOI β
-
Precision Medicine Approaches with Metabolomics and Artificial Intelligence
Barberis, E., Khoso, S., Sica, A., Falasca, M., Gennari, A., Dondero, F., et al. (8 authors)
International Journal of Molecular Sciences, 23(19), 2022
DOI β
-
Daphnia magna and mixture toxicity with nanomaterials β Current status and perspectives in data-driven risk prediction
Martinez, D.S.T., Ellis, L.-J.A., da Silva, G.H., Petry, R., Medeiros, A.M.Z., Davoudi, H.H., et al. (11 authors)
-
European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials
van Rijn, J.P.M., Afantitis, A., Culha, M., Dusinska, M., Exner, T.E., Jeliazkova, N., et al. (14 authors)
Journal of Cheminformatics, 14(1), 2022
DOI β
-
An In Vitro Dosimetry Tool for the Numerical Transport Modeling of Engineered Nanomaterials Powered by the Enalos RiskGONE Cloud Platform
Cheimarios, N., Pem, B., Tsoumanis, A., Ilic, K., VinkoviΔ VrΔek, I.V., Melagraki, G., et al. (12 authors)
Nanomaterials, 12(22), 2022
DOI β
-
Prospects and challenges for FAIR toxicogenomics data
SaarimΓ€ki, L.A., Melagraki, G., Afantitis, A., Lynch, I., Greco, D.
Nature Nanotechnology, 17(1), 17β18, 2022
DOI β
-
Towards an in silico integrated approach for testing and assessment of nanomaterials: from predicted indoor air concentrations to lung dose and biodistribution
Tsiros, P., Cheimarios, N., Tsoumanis, A., Jensen, A.C.I., Melagraki, G., Lynch, I., et al. (8 authors)
Environmental Science: Nano, 9(4), 1282β1297, 2022
DOI β
-
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
Thwala, M.M., Afantitis, A., Papadiamantis, A.G., Tsoumanis, A., Melagraki, G., Dlamini, L.N., et al. (13 authors)
Structural Chemistry, 33(2), 527β538, 2022
DOI β
-
Nanotechnology and artificial intelligence to enable sustainable and precision agriculture
Zhang, P., Guo, Z., Ullah, S., Melagraki, G., Afantitis, A., Lynch, I.
Nature Plants, 7(7), 864β876, 2021
DOI β
-
Advances in de novo drug design: From conventional to machine learning methods
Mouchlis, V.D., Afantitis, A., Serra, A., Fratello, M., Papadiamantis, A.G., Aidinis, V., et al. (9 authors)
International Journal of Molecular Sciences, 22(4), 1β22, 2021
DOI β
-
Surface Functionalization of Graphene-Based Materials: Biological Behavior, Toxicology, and Safe-By-Design Aspects
Guo, Z., Chakraborty, S., Monikh, F.A., Varsou, D.-D., Chetwynd, A.J., Afantitis, A., et al. (8 authors)
Advanced Biology, 5(9), 2021
DOI β
-
Ecotoxicological read-across models for predicting acute toxicity of freshly dispersed versus medium-aged NMs to Daphnia magna
Varsou, D.-D., Ellis, L.-J.A., Afantitis, A., Melagraki, G., Lynch, I.
-
Manually curated transcriptomics data collection for toxicogenomic assessment of engineered nanomaterials
SaarimΓ€ki, L.A., Federico, A., Lynch, I., Papadiamantis, A.G., Tsoumanis, A., Melagraki, G., et al. (9 authors)
Scientific Data, 8(1), 2021
DOI β
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Importance of surface topography in both biological activity and catalysis of nanomaterials: Can catalysis by design guide safe by design?
Gulumian, M., Andraos, C., Afantitis, A., Puzyn, T., Coville, N.J.
International Journal of Molecular Sciences, 22(15), 2021
DOI β
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Computational enrichment of physicochemical data for the development of a ΞΆ-potential read-across predictive model with Isalos Analytics Platform
Papadiamantis, A.G., Afantitis, A., Tsoumanis, A., Valsami-Jones, E., Lynch, I., Melagraki, G.
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In silico identification and evaluation of natural products as potential tumor necrosis factor function inhibitors using advanced enalos asclepios KNIME nodes
Papadopoulou, D., Drakopoulos, A., Lagarias, P., Melagraki, G., Kollias, G., Afantitis, A.
International Journal of Molecular Sciences, 22(19), 2021
DOI β
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Editorial for the special issue from nanoinformatics to nanomaterials risk assessment and governance
Lynch, I., Afantitis, A., Greco, D., Dusinska, M., BaΓ±ares, M.A., Melagraki, G.
Nanomaterials, 11(1), 1β5, 2021
DOI β
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NanoSolveIT integration of tools for assessment of human and environmental exposure to nanomaterials
Cheimarios, N., Harrison, S., Jensen, A.C.O., Karatzas, P., Tsoumanis, A., Doganis, P., et al. (14 authors)
Handbook of Functionalized Nanomaterials: Environmental Health and Safety: A Volume in Micro and Nano Technologies, 81β120, 2021
DOI β
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Methods, models, mechanisms and metadata: Introducing the Nanotoxicology collection at F1000Research
Lynch, I., Nymark, P., Doganis, P., Gulumian, M., Yoon, T.H., Martinez, D.S.T., et al. (7 authors)
F1000Research, 10, 1196, 2021
DOI β
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Image Analysis and Deep Learning Web Services for Nano informatics
Papadiamantis, A.G., Afantitis, A., Tsoumanis, A., Karatzas, P., Doganis, P., Varsou, D.-D., et al. (11 authors)
Chemometrics and Cheminformatics in Aquatic Toxicology, 547β564, 2021
DOI β
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NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment
Afantitis, A., Melagraki, G., Isigonis, P., Tsoumanis, A., Varsou, D.-D., Valsami-Jones, E., et al. (53 authors)
Computational and Structural Biotechnology Journal, 18, 583β602, 2020
DOI β
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Zeta-Potential Read-Across Model Utilizing Nanodescriptors Extracted via the NanoXtract Image Analysis Tool Available on the Enalos Nanoinformatics Cloud Platform
Varsou, D.-D., Afantitis, A., Tsoumanis, A., Papadiamantis, A.G., Valsami-Jones, E., Lynch, I., et al. (7 authors)
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Transcriptomics in toxicogenomics, part i: Experimental design, technologies, publicly available data, and regulatory aspects
Kinaret, P.A.S., Serra, A., Federico, A., Kohonen, P., Nymark, P., Liampa, I., et al. (20 authors)
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Transcriptomics in Toxicogenomics, Part III: Data Modelling for Risk Assessment
Serra, A., Fratello, M., Cattelani, L., Liampa, I., Melagraki, G., Kohonen, P., et al. (20 authors)
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Computer-aided drug design of Ξ²-secretase, Ξ³- secretase and anti-tau inhibitors for the discovery of novel alzheimerβs therapeutics
Mouchlis, V.D., Melagraki, G., Zacharia, L.C., Afantitis, A.
International Journal of Molecular Sciences, 21(3), 2020
DOI β
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Metadata stewardship in nanosafety research: Community-driven organisation of metadata schemas to support fair nanoscience data
Papadiamantis, A.G., Klaessig, F.C., Exner, T.E., Hofer, S., Hofstaetter, N., Himly, M., et al. (15 authors)
Nanomaterials, 10(10), 1β49, 2020
DOI β
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Predicting cytotoxicity of metal oxide nanoparticles using isalos analytics platform
Papadiamantis, A.G., JΓ€nes, J., Voyiatzis, E., Sikk, L., Burk, J., Burk, P., et al. (14 authors)
Nanomaterials, 10(10), 1β19, 2020
DOI β
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Can an inchi for nano address the need for a simplified representation of complex nanomaterials across experimental and nanoinformatics studies?
Lynch, I., Afantitis, A., Exner, T.E., Himly, M., Lobaskin, V., Doganis, P., et al. (30 authors)
Nanomaterials, 10(12), 1β44, 2020
DOI β
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Transcriptomics in toxicogenomics, part ii: Preprocessing and differential expression analysis for high quality data
Federico, A., Serra, A., Ha, M.K., Kohonen, P., Choi, J.-S., Liampa, I., et al. (20 authors)
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Development of Deep Learning Models for Predicting the Effects of Exposure to Engineered Nanomaterials on Daphnia magna
Karatzas, P., Melagraki, G., Ellis, L.-J.A., Lynch, I., Varsou, D.-D., Afantitis, A., et al. (9 authors)
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Risk Governance of Emerging Technologies Demonstrated in Terms of its Applicability to Nanomaterials
Isigonis, P., Afantitis, A., Antunes, D., BartoΕovΓ‘, A., Beitollahi, A., Bohmer, N., et al. (45 authors)
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Enalos suite of tools: Enhance cheminformatics and nanoinformat-ics through knime
Afantitis, A., Tsoumanis, A., Melagraki, G.
Current Medicinal Chemistry, 27(38), 6523β6535, 2020
DOI β
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Synthesis of novel 2-pyrrolidinone and pyrrolidine derivatives and study of their inhibitory activity against autotaxin enzyme
Gerokonstantis, D.T., Nikolaou, A., Magkrioti, C., Afantitis, A., Aidinis, V., Kokotos, G., et al. (7 authors)
Bioorganic and Medicinal Chemistry, 28(2), 2020
DOI β
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Enalos cloud platform: Nanoinformatics and cheminformatics tools
Varsou, D.-D., Tsoumanis, A., Afantitis, A., Melagraki, G.
Methods in Pharmacology and Toxicology, 789β800, 2020
DOI β
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Cheminformatics and virtual screening studies of COMT inhibitors as potential Parkinsonβs disease therapeutics
Moschovou, K., Melagraki, G., Mavromoustakos, T., Zacharia, L.C., Afantitis, A.
Expert Opinion on Drug Discovery, 15(1), 53β62, 2020
DOI β
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Nanoinformatics: Artificial intelligence and nanotechnology in the new decade
Afantitis, A.
Combinatorial Chemistry and High Throughput Screening, 23(1), 4β5, 2020
DOI β
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Structure-based discovery of novel chemical classes of autotaxin inhibitors
Magkrioti, C., Kaffe, E., Stylianaki, E.-A., Sidahmet, C., Melagraki, G., Afantitis, A., et al. (8 authors)
International Journal of Molecular Sciences, 21(19), 1β18, 2020
DOI β
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Cheminformatics toolboxes and workflows within knime analytics
Afantitis, A., Melagraki, G.
Current Medicinal Chemistry, 27(38), 6442β6443, 2020
DOI β
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Development and therapeutic potential of autotaxin small molecule inhibitors: From bench to advanced clinical trials
Matralis, A.N., Afantitis, A., Aidinis, V.
Medicinal Research Reviews, 39(3), 976β1013, 2019
DOI β
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A safe-by-design tool for functionalised nanomaterials through the Enalos Nanoinformatics Cloud platform
Varsou, D.-D., Afantitis, A., Tsoumanis, A., Melagraki, G., Sarimveis, H., Valsami-Jones, E., et al. (7 authors)
Nanoscale Advances, 1(2), 706β718, 2019
DOI β
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Read-across predictions of nanoparticle hazard endpoints: A mathematical optimization approach
Varsou, D.-D., Afantitis, A., Melagraki, G., Sarimveis, H.
Nanoscale Advances, 1(9), 3485β3498, 2019
DOI β
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MS-275 Chemical Analogues Promote Hemoglobin Production and Erythroid Differentiation of K562 Cells
Voskou, S., Phylactides, M., Afantitis, A., Melagraki, G., Tsoumanis, A., Koutentis, P.A., et al. (9 authors)
Hemoglobin, 43(2), 116β121, 2019
DOI β
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A nanoinformatics decision support tool for the virtual screening of gold nanoparticle cellular association using protein corona fingerprints
Afantitis, A., Melagraki, G., Tsoumanis, A., Valsami-Jones, E., Lynch, I.
Nanotoxicology, 12(10), 1148β1165, 2018
DOI β
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Hydroxamic Acids Constitute a Novel Class of Autotaxin Inhibitors that Exhibit in Vivo Efficacy in a Pulmonary Fibrosis Model
Nikolaou, A., Ninou, I., Kokotou, M.G., Kaffe, E., Afantitis, A., Aidinis, V., et al. (7 authors)
Journal of Medicinal Chemistry, 61(8), 3697β3711, 2018
DOI β
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In silico discovery of plant-origin natural product inhibitors of tumor necrosis factor (TNF) and receptor activator of NF-ΞΊB ligand (RANKL)
Melagraki, G., Ntougkos, E., Papadopoulou, D., Rinotas, V., Leonis, G., Douni, E., et al. (8 authors)
Frontiers in Pharmacology, 9(JUL), 2018
DOI β
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ENALOS+ KNIME nodes: New cheminformatics tools for drug discovery
Varsou, D.-D., Nikolakopoulos, S., Tsoumanis, A., Melagraki, G., Afantitis, A.
Methods in Molecular Biology, 1824, 113β138, 2018
DOI β
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Current status and future prospects of smallβmolecule proteinβprotein interaction (PPI) inhibitors of tumor necrosis factor (TNF) and receptor activator of NF-ΞΊB ligand (RANKL)
Melagraki, G., Leonis, G., Ntougkos, E., Rinotas, V., Papaneophytou, C., Mavromoustakos, T., et al. (10 authors)
Current Topics in Medicinal Chemistry, 18(8), 661β673, 2018
DOI β
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Enalos suite: New cheminformatics platform for drug discovery and computational toxicology
Varsou, D.-D., Nikolakopoulos, S., Tsoumanis, A., Melagraki, G., Afantitis, A.
Methods in Molecular Biology, 1800, 287β311, 2018
DOI β
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Aqueous Solubility Enhancement for Bioassays of Insoluble Inhibitors and QSPR Analysis: A TNF-Ξ± Study
Mettou, A., Papaneophytou, C., Melagraki, G., Maranti, A., Liepouri, F., Alexiou, P., et al. (11 authors)
SLAS Discovery, 23(1), 84β93, 2018
DOI β
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Computational toxicology: From cheminformatics to nanoinformatics
Melagraki, G., Afantitis, A.
Food and Chemical Toxicology, 112, 476β477, 2018
DOI β
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Consensus Predictive Model for Human K562 Cell Growth Inhibition through Enalos Cloud Platform
Afantitis, A., Leonis, G., Gambari, R., Melagraki, G.
ChemMedChem, 13(6), 555β563, 2018
DOI β
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Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-ΞΊB Ligand (RANKL)
Melagraki, G., Ntougkos, E., Rinotas, V., Papaneophytou, C., Leonis, G., Mavromoustakos, T., et al. (10 authors)
PLoS Computational Biology, 13(4), 2017
DOI β
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MouseTox: An online toxicity assessment tool for small molecules through Enalos Cloud platform
Varsou, D.-D., Melagraki, G., Sarimveis, H., Afantitis, A.
Food and Chemical Toxicology, 110, 83β93, 2017
DOI β
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Strategy for identification of nanomaterialsβ critical properties linked to biological impacts: Interlinking of experimental and computational approaches
Lynch, I., Afantitis, A., Leonis, G., Melagraki, G., Valsami-Jones, E.
Challenges and Advances in Computational Chemistry and Physics, 24, 385β424, 2017
DOI β
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Development of a predictive pharmacophore model and a 3D-QSAR study for an in Silico screening of new potent BCR-ABL kinase inhibit
Vrontaki, E., Melagraki, G., Voskou, S., Phylactides, M., Mavromoustakos, T., Kleanthous, M., et al. (7 authors)
Mini-Reviews in Medicinal Chemistry, 17(3), 188β204, 2017
DOI β
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Searching for novel janus kinase-2 inhibitors using a combination of pharmacophore modeling, 3D-QSAR studies and virtual screening
Vrontaki, E., Melagraki, G., Afantitis, A., Mavromoustakos, T., Kollias, G.
Mini-Reviews in Medicinal Chemistry, 17(3), 268β294, 2017
DOI β
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Open source chemoinformatics software including KNIME analytics
Leoni, G., Melagraki, G., Afantitis, A.
Handbook of Computational Chemistry, 2201β2230, 2017
DOI β
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Quantitative nanostructure-activity relationship models for the risk assessment of nanomaterials
Vrontaki, E., Mavromoustakos, T., Melagraki, G., Afantitis, A.
Materials Science and Engineering: Concepts, Methodologies, Tools, and Applications, 1-3, 20β44, 2017
DOI β
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Computational chemistry in the search for improved therapeutics for inflammatory and autoimmune diseases
Afantitis, A., Kollias, G.
Biochemist, 39(4), 20β23, 2017
DOI β
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Searching for anthranilic acid-based thumb pocket 2 HCV NS5B polymerase inhibitors through a combination of molecular docking, 3D-QSAR and virtual screening
Vrontaki, E., Melagraki, G., Mavromoustakos, T., Afantitis, A.
Journal of Enzyme Inhibition and Medicinal Chemistry, 31(1), 38β52, 2016
DOI β
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Editorial: Towards open access for cheminformatics
Melagraki, G., Afantitis, A.
Combinatorial Chemistry and High Throughput Screening, 19(4), 260β261, 2016
DOI β
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Computer Aided Drug Design Approaches for Identification of Novel Autotaxin (ATX) Inhibitors
Vrontaki, E., Melagraki, G., Kaffe, E., Mavromoustakos, T., Kokotos, E., Aidinis, V., et al. (7 authors)
Current Medicinal Chemistry, 23(17), 1708β1724, 2016
DOI β
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Quantitative nanostructure-activity relationship models for the risk assessment of nanomaterials
Vrontaki, E., Mavromoustakos, T., Melagraki, G., Afantitis, A.
Pharmaceutical Sciences: Breakthroughs in Research and Practice, 2, 1314β1338, 2016
DOI β
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Beta-thalassaemia and therapeutic approaches
Vrontaki, E., Melagraki, G., Afantitis, A., Mavromoustakos, T.
Pharmakeftiki, 28(3), 108β116, 2016
-
A risk assessment tool for the virtual screening of metal oxide nanoparticles through enalos insiliconano platform
Melagraki, G., Afantitis, A.
Current Topics in Medicinal Chemistry, 15(18), 1827β1836, 2015
DOI β
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Exploiting ChEMBL database to identify indole analogs as HCV replication inhibitors
Vrontaki, E., Melagraki, G., Mavromoustakos, T., Afantitis, A.
Methods, 71(C), 4β13, 2015
DOI β
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Rational drug design paradigms: The odyssey for designing better drugs
Kellici, T., Ntountaniotis, D., Vrontaki, E., Liapakis, G., Moutevelis-Minakakis, P., Kokotos, G., et al. (14 authors)
Combinatorial Chemistry and High Throughput Screening, 18(3), 238β256, 2015
DOI β
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Stability and binding effects of silver(I) complexes at lipoxygenase-1
Vrontaki, E., Leonis, G., Avramopoulos, A., Papadopoulos, M.G., SimΔiΔ, M., GoliΔ-Grdadolnik, S.G., et al. (10 authors)
Journal of Enzyme Inhibition and Medicinal Chemistry, 30(4), 539β549, 2015
DOI β
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Quantitative nanostructure-activity relationship models for the risk assessment of nanomaterials
Vrontaki, E., Mavromoustakos, T., Melagraki, G., Afantitis, A.
Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment, 535β559, 2015
DOI β
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Editorial: Advances in cheminformatics: Drug discovery, computational toxicology and nanomaterials (part I)
Melagraki, G., Afantitis, A.
Combinatorial Chemistry and High Throughput Screening, 18(3), 236β237, 2015
DOI β
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3D quantitative structure - Activity relationships (3D - QSAR): A short overview
Vrontaki, E., Melagraki, G., Afantitis, A., Tsantili-Kakoulidou, A., Mavromoustakos, T.
Pharmakeftiki, 27(4), 126β137, 2015
-
Meet our editorial board members
Afantitis, A.
Combinatorial Chemistry and High Throughput Screening, 18(3), 235, 2015
DOI β
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Advances in cheminformatics: Drug discovery, computational toxicology and nanomaterials (Part II)
Afantitis, A., Melagraki, G.
Combinatorial Chemistry and High Throughput Screening, 18(4), 333β334, 2015
DOI β
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Enalos InSilicoNano platform: An online decision support tool for the design and virtual screening of nanoparticles
Melagraki, G., Afantitis, A.
RSC Advances, 4(92), 50713β50725, 2014
DOI β
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Antiproliferative novel isoxazoles: Modeling, virtual screening, synthesis, and bioactivity evaluation
Tzanetou, E.N., Liekens, S., Kasiotis, K.M., Melagraki, G., Afantitis, A., Fokialakis, N., et al. (7 authors)
European Journal of Medicinal Chemistry, 81, 139β149, 2014
DOI β
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Editorial
Afantitis, A.
Combinatorial Chemistry and High Throughput Screening, 17(5), 395, 2014
DOI β
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Enalos KNIME nodes: Exploring corrosion inhibition of steel in acidic medium
Melagraki, G., Afantitis, A.
Chemometrics and Intelligent Laboratory Systems, 123, 9β14, 2013
DOI β
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Identification of putative estrogen receptor-mediated endocrine disrupting chemicals using QSAR- and structure-based virtual screening approaches
Zhang, L., Sedykh, A., Tripathi, A., Zhu, H., Afantitis, A., Mouchlis, V.D., et al. (9 authors)
Toxicology and Applied Pharmacology, 272(1), 67β76, 2013
DOI β
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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
Agelis, G., Resvani, A., Koukoulitsa, C., TΕ―movΓ‘, T., SlaninovΓ‘, J., Kalavrizioti, D., et al. (19 authors)
European Journal of Medicinal Chemistry, 62, 352β370, 2013
DOI β
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Editorial
Afantitis, A.
Combinatorial Chemistry and High Throughput Screening, 16(10), 763, 2013
DOI β
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Molecular modeling on pyrimidine-urea inhibitors of TNF-Ξ± production: An integrated approach using a combination of molecular docking, classification techniques, and 3D-QSAR CoMSIA
Mouchlis, V.D., Melagraki, G., Mavromoustakos, T., Kollias, G., Afantitis, A.
Journal of Chemical Information and Modeling, 52(3), 711β723, 2012
DOI β
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Comparative study of the AT1 receptor prodrug antagonist candesartan cilexetil with other sartans on the interactions with membrane bilayers
Fotakis, C., Megariotis, G., Christodouleas, D., Kritsi, E., Zoumpoulakis, P., Ntountaniotis, D., et al. (18 authors)
Biochimica et Biophysica Acta - Biomembranes, 1818(12), 3107β3120, 2012
DOI β
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Comparative binding effects of aspirin and anti-inflammatory Cu complex in the active site of LOX-1
Vrontaki, E., Leonis, G., Papadopoulos, M.G., SimΔiΔ, M., GoliΔ-Grdadolnik, S.G., Afantitis, A., et al. (9 authors)
Journal of Chemical Information and Modeling, 52(12), 3293β3301, 2012
DOI β
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Ligand - Based virtual screening procedure for the prediction and the identification of novel Ξ²-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
Afantitis, A., Melagraki, G., Koutentis, P.A., Sarimveis, H., Kollias, G.
European Journal of Medicinal Chemistry, 46(2), 497β508, 2011
DOI β
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Ligand and structure based virtual screening strategies for hit-finding and optimization of Hepatitis C virus (HCV) inhibitors
Melagraki, G., Afantitis, A.
Current Medicinal Chemistry, 18(17), 2612β2619, 2011
DOI β
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Functionalized 4-hydroxy coumarins: Novel synthesis, crystal structure and DFT calculations
Stefanou, V., Matiadis, D., Melagraki, G., Afantitis, A., Athanasellis, G., Igglessi-Markopoulou, O., et al. (8 authors)
Molecules, 16(1), 384β402, 2011
DOI β
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Collaborative development of predictive toxicology applications
Hardy, B., Douglas, N., Helma, C., Rautenberg, M., Jeliazkova, N., Jeliazkov, V., et al. (34 authors)
Journal of Cheminformatics, 2(7), 2010
DOI β
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In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives
Melagraki, G., Afantitis, A., Sarimveis, H., Igglessi-Markopoulou, O., Koutentis, P.A., Kollias, G.
Chemical Biology and Drug Design, 76(5), 397β406, 2010
DOI β
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A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs
Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P.A., Igglessi-Markopoulou, O., Kollias, G.
Molecular Diversity, 14(2), 225β235, 2010
DOI β
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Synthesis and evaluation of the antioxidant and anti-inflammatory activity of novel coumarin-3-aminoamides and their alpha-lipoic acid adducts
Melagraki, G., Afantitis, A., Igglessi-Markopoulou, O., Detsi, A., Koufaki, M., Kontogiorgis, C., et al. (7 authors)
European Journal of Medicinal Chemistry, 44(7), 3020β3026, 2009
DOI β
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Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
Melagraki, G., Afantitis, A., Sarimveis, H., Koutentis, P.A., Kollias, G., Igglessi-Markopoulou, O.
Molecular Diversity, 13(3), 301β311, 2009
DOI β
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A novel QSAR model for predicting the inhibition of CXCR3Β receptorΒ byΒ 4-N-aryl-[1,4] diazepane ureas
Afantitis, A., Melagraki, G., Sarimveis, H., Igglessi-Markopoulou, O., Kollias, G.
European Journal of Medicinal Chemistry, 44(2), 877β884, 2009
DOI β
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A model predictive control approach for optimal drug administration
Sarimveis, H., Sopasakis, P., Afantitis, A., Melagraki, G.
Chemical Engineering Transactions, 17, 1311β1316, 2009
DOI β
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Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility
Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
QSAR and Combinatorial Science, 27(4), 432β436, 2008
DOI β
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Design and synthesis of novel quinolinone-3-aminoamides and their Ξ±-lipoic acid adducts as antioxidant and anti-inflammatory agents
Detsi, A., Bouloumbasi, D., Prousis, K.C., Koufaki, M., Athanasellis, G., Melagraki, G., et al. (10 authors)
Journal of Medicinal Chemistry, 50(10), 2450β2458, 2007
DOI β
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Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure
Melagraki, G., Afantitis, A., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
Bioorganic and Medicinal Chemistry, 15(23), 7237β7247, 2007
DOI β
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A novel QSPR model for predicting ΞΈ (lower critical solution temperature) in polymer solutions using molecular descriptors
Melagraki, G., Afantitis, A., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
Journal of Molecular Modeling, 13(1), 55β64, 2007
DOI β
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Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening
Melagraki, G., Afantitis, A., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
Journal of Computer-Aided Molecular Design, 21(5), 251β267, 2007
DOI β
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A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes
Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
Bioorganic and Medicinal Chemistry, 14(19), 6686β6694, 2006
DOI β
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QSAR study on para-substituted aromatic sulfonamides as carbonic anhydrase II inhibitors using topological information indices
Melagraki, G., Afantitis, A., Sarimveis, H., Igglessi-Markopoulou, O., Supuran, C.T.
Bioorganic and Medicinal Chemistry, 14(4), 1108β1114, 2006
DOI β
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Prediction of intrinsic viscosity in polymer-solvent combinations using a QSPR model
Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
Polymer, 47(9), 3240β3248, 2006
DOI β
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A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis
Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
Molecular Diversity, 10(3), 405β414, 2006
DOI β
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Prediction of toxicity using a novel RBF neural network training methodology
Melagraki, G., Afantitis, A., Makridima, K., Sarimveis, H., Igglessi-Markopoulou, O.
Journal of Molecular Modeling, 12(3), 297β305, 2006
DOI β
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Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques
Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
Journal of Computer-Aided Molecular Design, 20(2), 83β95, 2006
DOI β
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A novel RBF neural network training methodology to predict toxicity to Vibrio fischeri
Melagraki, G., Afantitis, A., Sarimveis, H., Igglessi-Markopoulou, O., Alexandridis, A.
Molecular Diversity, 10(2), 213β221, 2006
DOI β
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A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones
Afantitis, A., Melagraki, G., Sarimveis, H., Koutentis, P.A., Markopoulos, J., Igglessi-Markopoulou, O.
QSAR and Combinatorial Science, 25(10), 928β935, 2006
DOI β
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A simple synthesis of functionalized 2-amino-3-cyano-4-chromones by application of the N-hydroxybenzotriazole methodology
Athanasellis, G., Melagraki, G., Afantitis, A., Makridima, K., Igglessi-Markopoulou, O.
Arkivoc, 2006(10), 28β34, 2006
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Prediction of high weight polymers glass transition temperature using RBF neural networks
Afantitis, A., Melagraki, G., Makridima, K., Alexandridis, A., Sarimveis, H., Igglessi-Markopoulou, O.
Journal of Molecular Structure: THEOCHEM, 716(1-3), 193β198, 2005
DOI β
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Novel short-step synthesis of functionalized Ξ³-phenyl-Ξ²- hydroxybutenoates and their cyclization to 4-hydroxycoumarins via the N-hydroxybenzotriazole methodology
Athanasellis, G., Melagraki, G., Chatzidakis, H., Afantitis, A., Detsi, A., Igglessi-Markopoulou, O., et al. (7 authors)
Synthesis, 1775β1782, 2004
DOI β
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Development of nonlinear quantitative structure-activity relationships using rbf networks and evolutionary computing
Patrinos, P., Alexandridis, A., Afantitis, A., Sarimveis, H., Igglessi-Markopoulou, O.
Computer Aided Chemical Engineering, 18(C), 265β270, 2004
DOI β
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Cyclisation of Novel Amino Oxo Esters to Tetramic Acids - Density Functional Theory Study of the Reaction Mechanism
Detsi, A., Afantitis, A., Athanasellis, G., Markopoulos, J., Igglessi-Markopoulou, O., Skylaris, C.-K.
European Journal of Organic Chemistry, 4593β4600, 2003
DOI β