Workshop 1: Binding affinity prediction with deep learning: practical workshop using PSICHIC model
Tracks
Track 1
| Tuesday, December 9, 2025 |
| 9:00 AM - 11:00 AM |
Details
This hands-on workshop will introduce participants to PSICHIC1, a state-of-the-art AI model that predicts protein–ligand binding affinity using SMILES and protein sequence data, without requiring experimental 3D structures. Participants will learn how to input ligand and protein sequences into a user-friendly Google Colab interface or be guided on how to deploy and run the model locally using GitHub, with step-by-step support. The workshop will demonstrate how to interpret AI-predicted binding affinity, identify key ligand atoms and protein residues contributing to the interaction, and visualise these critical interaction sites using molecular modelling software.
No prior coding experience is required. The workshop is designed for participants with no programming background; any necessary basic Python commands will be explained live to ensure accessibility and confidence in using the tools.
By the end of the session, participants will be able to apply PSICHIC in their research workflows, explore its applications in pharmacology and toxicology, and gain practical skills in AI-driven affinity prediction, interpretation, and visualization.
Ref: 1. Koh et al., Nat Mach Intell, 2024. doi:10.1038/s42256-024-00847-1
Speaker
Dr Anh Thi Ngoc Nguyen
Monash University
Presenter
Biography
Dr Anh Nguyen is an ARC DECRA Research Fellow and Head of GPCR EcoPharmacology Lab at Monash Institute of Pharmaceutical Sciences. Her research focuses on decoding drug-receptor interactions at G protein-coupled receptors (GPCRs) to drive the discovery of next-generation therapeutics, particularly allosteric and biased ligands, for cardiovascular and neuronal diseases. She leads an innovation-driven program that integrates molecular pharmacology, computational modelling, high-throughput screening, and artificial intelligence to develop a cutting-edge GPCR-targeted drug discovery platform. Dr Nguyen also pioneers research into how environmental pollutants, especially micro- and nanoplastics, disrupt GPCR signalling, contributing to cardiovascular and neurodegenerative diseases. As head of a multidisciplinary team, she drives transformative approaches in pharmacology and invites workshop participants to explore the future of AI in drug development.
Huan Yee Koh
PhD student
Monash University
Presenter
Biography
Mr Cam Sinh Lu
Monash Institute of Pharmaceutical Sciences
Presenter
Biography
Chair
Emma van der Westhuizen
Senior Research Officer
St Vincent's Insitute
