The Workshop is designed to provide participants with hands-on exposure to modern computational approaches that are transforming biomedical and neurochemical research. In today’s research landscape, the integration of artificial intelligence, molecular modelling, and high-throughput computational screening has become essential for accelerating discovery and understanding complex biological systems.

This five-day intensive workshop will introduce participants to contemporary techniques used in identifying therapeutic targets, predicting protein structures, and screening potential drug candidates. Emphasis will be placed on practical workflows that combine machine learning methods with structure-based approaches to facilitate efficient and informed research in neurochemical and biomedical sciences.

Participants will gain foundational insights into how AI and machine learning can assist in target identification and biological data analysis. The workshop will also cover computational strategies for protein 3D structure prediction, enabling researchers to understand structure–function relationships in biological systems. In addition, attendees will be introduced to high-throughput screening methods using molecular docking to identify potential lead compounds for selected target proteins.

Through guided sessions and demonstrations, the workshop aims to equip early-career researchers, scholars, and students with the conceptual understanding and technical familiarity required to incorporate computational tools into their research workflows. The sessions are designed to be accessible to participants from diverse academic backgrounds while maintaining relevance for advanced research applications.