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
Huan Yee Koh is a final-year PhD student at Monash University specialising in artificial intelligence for next-generation drug discovery. Supervised by Dr Anh T.N. Nguyen, A/Prof. Lauren May, Prof. Shirui Pan and Prof. Geoff Webb, he has co-developed PSICHIC that autonomously decode biomolecular interactions from sequence data to elucidate biological systems at the molecular level. With a diverse background ranging from top-ranked undergraduate studies in finance to extensive experience in both the biotech industry and academia (including consultancy and lecturing), Huan brings practical, interdisciplinary perspectives to his work. His web-based tools have garnered significant attention, having been featured in Nature Machine Intelligence and used by thousands of researchers.
Mr Cam Sinh Lu
Monash Institute of Pharmaceutical Sciences
Presenter
Biography
Cam Sinh Lu is a pharmacist and pharmacologist in training, currently pursuing a PhD in drug discovery biology with a focus on adenosine receptors and the G protein-coupled estrogen receptor within the neurovascular unit. Drawing inspiration from the fields of neurovascular biology and stroke research, Cam integrates molecular pharmacology, computational modelling, and in vivo systems to elucidate receptor signalling in brain injury. His long-term goal is to translate this mechanistic insight into novel cerebroprotective agents for ischaemic stroke and neurodegeneration, addressing critical gaps in current therapy and advancing neurovascular-targeted drug development.
Chair
Emma van der Westhuizen
Senior Research Officer
St Vincent's Insitute
