Expanding the Accessible Chemical Space of SIRT2 Inhibitors through Exploration of Binding Pocket Dynamics. - Nemanja Djokovic; Dusan Ruzic; Minna Rahnasto-Rilla; Tatjana Srdic-Rajic; Maija Lahtela-Kakkonen; Katarina Nikolic (J. Chem. Inf. Model., 2022)

Integration of 3D-QSAR, molecular docking, and machine learning techniques for rational design of nicotinamide-based SIRT2 inhibitors. - Aleksandra Ilic; Nemanja Djokovic; Teodora Djikic; Katarina Nikolic (Comput. Biol. Chem., 2024)

A computational framework for the design and development of ERK2 and multi-target ERK2/HDAC inhibitors. - Alen Cebzan; Dusan Ruzic; Nemanja Djokovic; Branislav Stankovic; Katarina Nikolic (Comput. Biol. Chem., 2025)