Webinar #4 AI and HPC in Molecular Simulations and Drug Discovery

Описание: Abstract:
This presentation explores how high-performance computing (HPC) and artificial intelligence (AI) are changing modern drug discovery and molecular simulation processes. Long timeframes, high expenses, and low success rates often delay traditional pharmaceutical research. AI and HPC allow quicker compound screening, precise molecular interaction forecasts, and sophisticated simulation of complicated biological systems. We investigate the foundations of molecular dynamics and quantum chemistry, the infrastructure and capacity of HPC systems, and how artificial intelligence models are transforming compound design, target prediction, and toxicity assessment. Real-world case studies show the synergy between AI and HPC in addressing pressing global health concerns. The presentation also provides guidance on how to begin working in this interdisciplinary field, example platforms, and suggested learning resources.

Short Bio:
Bojana Koteska is an Associate Professor at the Faculty of Computer Science and Engineering (FINKI), Ss. Cyril and Methodius University in Skopje. Her research interests include scientific computing, artificial intelligence, and biomedical signal processing. She has contributed to over 35 international and national research projects, authored more than 80 scientific publications, and written two books. In addition to her academic role, Dr. Koteska has developed various courses within the GÉANT Network eAcademy, focusing on data science, AI, and other advanced technologies. She also leads the Data Analysis Team at GÉANT Network eAcademy, where she works on providing insights and solutions to support the network’s operations.