Investigation of substituent effect of 1-(3, 3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques. - Antreas Afantitis; Georgia Melagraki; Haralambos Sarimveis; Panayiotis A. Koutentis; John Markopoulos; Olga Igglessi-Markopoulou (J. Comput. Aided Mol. Des., 2006)

Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening. - Georgia Melagraki; Antreas Afantitis; Haralambos Sarimveis; Panayiotis A. Koutentis; John Markopoulos; Olga Igglessi-Markopoulou (J. Comput. Aided Mol. Des., 2007)

Collaborative development of predictive toxicology applications. - Barry J. Hardy; Nicki Douglas; Christoph Helma; Micha Rautenberg; Nina Jeliazkova; Vedrin Jeliazkov; Ivelina Nikolova; Romualdo Benigni; Olga Tcheremenskaia; Stefan Kramer 001; Tobias Girschick; Fabian Buchwald; et al. (J. Cheminformatics, 2010)

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. - Varnavas D. Mouchlis; Georgia Melagraki; Thomas M. Mavromoustakos; George Kollias; Antreas Afantitis (J. Chem. Inf. Model., 2012)

Comparative Binding Effects of Aspirin and Anti-Inflammatory Cu Complex in the Active Site of LOX-1. - Eleni Vrontaki; Georgios Leonis; Manthos G. Papadopoulos; M. Simcic; Simona Golic Grdadolnik; Antreas Afantitis; Georgia Melagraki; S. K. Hadjikakou; Thomas M. Mavromoustakos (J. Chem. Inf. Model., 2012)

Enalos KNIME nodes: exploring environmental durability, ageing resistance and corrosion inhibition. - Andreas Tsoumanis; Georgia Melagraki; Antreas Afantitis (J. Cheminformatics, 2013)

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). - Georgia Melagraki; Evangelos Ntougkos; Vagelis Rinotas; Christos Papaneophytou; Georgios Leonis; Thomas M. Mavromoustakos; George Kontopidis; Eleni Douni; Antreas Afantitis; George Kollias (PLoS Comput. Biol., 2017)

European Registry of Materials: global, unique identifiers for (undisclosed) nanomaterials. - Jeaphianne P. M. van Rijn; Antreas Afantitis; Mustafa Culha; Maria Dusinska; Thomas E. Exner; Nina Jeliazkova; Eleonora Marta Longhin; Iseult Lynch; Georgia Melagraki; Penny Nymark; Anastasios G. Papadiamantis; David A. Winkler; et al. (J. Cheminformatics, 2022)

Polarization Converter Metasurface Using Machine Learning Methods for Bandwidth Enhancement. - David Chatzichristodoulou; Photos Vryonides; Symeon Nikolaou; Dimitra-Danai Varsou; Maria Antoniou; Dimitris Mintis; Antreas Afantitis (MOCAST, 2024)

Enalos Cloud Platform: A User-Oriented Approach to Cheminformatics and Advanced Materials Informatics. - Dimitra-Danai Varsou; Andreas Tsoumanis; Panagiotis D. Kolokathis; Dimitris G. Mintis; Konstantinos D. Papavasileiou; Nikolaos K. Sidiropoulos; Georgia Melagraki; Antreas Afantitis (SETN, 2024)

High Gain Lens-Loaded Circularly Polarized Antennas for RF Jamming Applications. - David Chatzichristodoulou; Photos Vryonides; Dimitris Mintis; Christos Anastasiou; Antreas Afantitis; Symeon Nikolaou (MOCAST, 2025)

UANanoDock: A Web-Based UnitedAtom Multiscale Nanodocking Tool for Predicting Protein Adsorption onto Nanoparticles. - Julia Subbotina; Panagiotis D. Kolokathis; Andreas Tsoumanis; Nikolaos K. Sidiropoulos; Ian Rouse; Iseult Lynch; Vladimir Lobaskin; Antreas Afantitis (J. Chem. Inf. Model., 2025)

Prediction of blood-brain barrier and Caco-2 permeability through the Enalos Cloud Platform: combining contrastive learning and atom-attention message passing neural networks. - Nikoletta-Maria Koutroumpa; Andreas Tsoumanis; Haralambos Sarimveis; Iseult Lynch; Georgia Melagraki; Antreas Afantitis (J. Cheminformatics, 2025)