Part A
The drug discovery pipeline, from screening to wet-lab work and clinical translation.
ECML-PKDD 2021 Tutorial
Machine Learning and Reasoning for Drug Discovery.
An overview of how machine learning and reasoning support representation learning, drug-target interaction modelling, generation, reaction prediction, retrosynthesis, and safety assessment.
Presenters
Truyen Tran, Thin Nguyen, and Tri Nguyen.
Applied AI Institute, Deakin University.
Part B
Molecular and protein representation learning, interaction modelling, and polypharmacy.
Part C
Goal-directed molecular optimization, generative models, and synthesis planning.