The Greek National Node, represented by the ATHENA Research Center (ATHENA RC), provides a strong computational and data-driven contribution focused on pharmaceutical informatics, computational drug discovery, and model-informed drug development (MIDD), delivering a fully computational translational platform that supports early-stage drug discovery, paediatric pharmacology modelling, and in silico optimisation of therapeutic candidates through integrated modelling and simulation approaches aligned with regulatory standards and modern MIDD frameworks.
The core activity is the application of advanced in silico methodologies for drug discovery and translational pharmacology, with a particular focus on paediatric therapeutic needs. This includes computer-aided drug design (CADD) approaches such as virtual screening, docking, molecular dynamics simulations, and free energy calculations for the identification and optimization of novel bioactive compounds targeting disease-relevant proteins. A second key activity is the development of physiologically and chemically informed predictive models for ADME-Tox profiling, enabling early assessment of pharmacokinetic behaviour, safety, and off-target effects of candidate molecules. In addition, ATHENA RC develops pharmacometric and physiologically based pharmacokinetic (PBPK) modelling frameworks to support the translation of preclinical findings into clinical dosing strategies, including paediatric dose extrapolation and exposure–response analysis. These approaches support rational drug design and optimise decision-making throughout early drug development. ATHENA RC provides access to high-performance computing (HPC) infrastructure, GPU-accelerated systems, and advanced molecular simulation software environments, enabling large-scale virtual screening and multiscale modelling workflows. Strong expertise is also available in QSAR modelling, machine learning approaches for ADMET prediction, and systems-level pharmacological modelling.