0000-0001-5744-6677 About
Dr. Jurica Novak is a computational chemist and research associate at the Ruđer Bošković Institute in Zagreb, Croatia. His research focuses on computational drug discovery and molecular modelling, with particular emphasis on molecular dynamics simulations, molecular docking, virtual screening, structure-based drug design, and quantitative structure–activity relationship (QSAR) modelling. He also applies machine learning and explainable artificial intelligence methods to molecular property prediction, compound prioritization, and computer-aided drug design.
His research involves the computational investigation of protein–ligand interactions and the identification and characterization of potential inhibitors against cancer and viral targets. Recent work combines molecular simulations, binding free-energy calculations, QSAR and machine-learning approaches into integrated computational workflows for drug discovery and lead optimization. His research interests also include high-performance computing and the application of emerging AI methods to molecular design.
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