Asst. Prof. Budimir S. Ilić works in the fields of organic, medicinal, and computational chemistry, with a focus on rational drug design, molecular modeling, and machine learning-driven discovery of bioactive compounds.

His work focuses on the development of enzyme inhibitors and next-generation therapeutics spanning small molecules, peptides, and proteins, integrating advanced computational approaches such as molecular dynamics simulations and free energy perturbation to elucidate biomolecular mechanisms and guide both ligand-based and structure-based drug discovery.

He is particularly engaged in quantitative structure–activity relationship modeling and machine learning-driven predictive frameworks, enabling systematic exploration of chemical space and optimization of pharmacological properties. His primary disease-related research addresses neurodegenerative and infectious disorders, with a strong emphasis on drug repurposing strategies that bridge molecular insights with translational therapeutic applications.

By combining organic and synthetic chemistry, computational methods, and biological evaluation, he pursues a holistic multi-target drug discovery platform designed to tackle the complexity of multifactorial diseases through innovative and interdisciplinary approaches.