- Leadership and Team Development: Led a diverse team of 10+ scientists, fostering collaboration, innovation, and continuous learning.- Strengthening Technical Capabilities: Enhanced the computational chemistry platform by integrating novel molecular modeling and AI techniques.- Driving Data Strategy: Developed and implemented a life sciences data strategy to support drug discovery and maximize research efficiency.- Infrastructure Monitoring: Monitored and maintained… Show more - Leadership and Team Development: Led a diverse team of 10+ scientists, fostering collaboration, innovation, and continuous learning.- Strengthening Technical Capabilities: Enhanced the computational chemistry platform by integrating novel molecular modeling and AI techniques.- Driving Data Strategy: Developed and implemented a life sciences data strategy to support drug discovery and maximize research efficiency.- Infrastructure Monitoring: Monitored and maintained research informatics infrastructure, implementing automation workflows for increased productivity and compliance.- Business Expansion: Contributed to business development, expanding the customer base through early customer meetings and project planning.- Project Management: Led hit discovery and lead optimization projects, coordinating interdisciplinary teams to ensure timely delivery and customer satisfaction. Show less

- Led multiple virtual screening campaigns across all therapy areas (oncology, cardiovascular, neuro, respiratory), focusing on the early hit identification and hit-to-lead chemistry.- Delivered tractable hit series through ultra-large virtual screening in the cloud. Optimized primary hits for potency, physchem, and DMPK properties through ligand- & structure-based design approaches. Accomplished successful lead compound handovers to project teams.- Leveraged cheminformatics… Show more - Led multiple virtual screening campaigns across all therapy areas (oncology, cardiovascular, neuro, respiratory), focusing on the early hit identification and hit-to-lead chemistry.- Delivered tractable hit series through ultra-large virtual screening in the cloud. Optimized primary hits for potency, physchem, and DMPK properties through ligand- & structure-based design approaches. Accomplished successful lead compound handovers to project teams.- Leveraged cheminformatics tools to design target-specific and synthesizable virtual chemical spaces based on retrosynthetic analysis and available building block sets. Evaluated full libraries through machine learning and QSAR approaches, MD/FEP simulations, and predictive ADME models. Prioritized smaller libraries for the efficient SAR and property exploration through parallel synthesis.- Deployed and maintained a global CADD cloud computing platform within the VPC by engaging and steering the IT team. Pioneered novel virtual screening workflows. Trained CompChem and MedChem colleagues on how to use the new technology. Formed and managed relationships with software providers and 3rd party collaborators. - Mentored and developed junior scientists by advising and challenging them, while providing expert advice and aid in interpretation of complex data. Show less

- Combined enhanced-sampling MD approaches with empirical valence bond simulations to study conformational dynamics changes during enzyme evolution, and its implications to reactive chemistry.- Programmed a Python/Tcl tool for high-throughput mining of important protein–ligand interaction motifs across the entire PDB database to complement enzyme evolution projects.- Established a cheminformatics pipeline for the structure-based virtual screening of small molecule libraries to enable… Show more - Combined enhanced-sampling MD approaches with empirical valence bond simulations to study conformational dynamics changes during enzyme evolution, and its implications to reactive chemistry.- Programmed a Python/Tcl tool for high-throughput mining of important protein–ligand interaction motifs across the entire PDB database to complement enzyme evolution projects.- Established a cheminformatics pipeline for the structure-based virtual screening of small molecule libraries to enable rapid in silico enzyme design.- Performed peer review for manuscripts in domains of structural biochemistry and CADD.- Summarized project results in 5 research papers, and wrote 3 review papers on enzyme evolution.- Supervised 3 project students, and acted as an advisor to the 2018 Stockholm iGEM team (3 students dedicated to the in silico portion of the project). Show less

- Applied various molecular modeling tools to study protein conformational sampling and protein–ligand interactions, e.g., docking, molecular dynamics, replica exchange, umbrella sampling.- Rationalized the effects of mutations on enzyme structure and activity, and applied structure-based approaches to design more selective enzyme variants.- Wrote Python and Matlab scripts to extract and evaluate important structural features from simulations, visualized and interpreted big and… Show more - Applied various molecular modeling tools to study protein conformational sampling and protein–ligand interactions, e.g., docking, molecular dynamics, replica exchange, umbrella sampling.- Rationalized the effects of mutations on enzyme structure and activity, and applied structure-based approaches to design more selective enzyme variants.- Wrote Python and Matlab scripts to extract and evaluate important structural features from simulations, visualized and interpreted big and versatile data using statistical tools.- Published 9 papers summarizing the results of multiple projects.- Participated in the BioSoft and iGRAD graduate schools and developed soft skills by actively engaging in teamwork, networking, and leadership courses.- Supervised 3 international summer students and 1 BSc student. Defined project goals and communicated expectations and feedback. Lead students to their first publications. Show less

In order to promote science among young researchers in Serbia, Young Chemists' Club was founded within the Serbian Chemical Society, a member of EuCheMS. I worked together with the Board Members, Content Editors, and Advisers to assure proper distribution of information and that the website and social networks are up to date.

Thought labs in Theory of Chemical Bonding and Molecular Modeling & Cheminformatics. Wrote and published the first molecular modeling lab manual in Serbian language. Helped students to master theoretical concepts, showed the ability to transfer skills and knowledge, encouraged students to apply gained molecular modeling skills on versatile chemical problems.