Pair combination repurposing of drugs is a common challenge faced by researchers in the pharmaceutical industry. Network biology and molecular machine learning based drug pair scoring techniques offer computation tools to predict the interaction, polypharmacy side effects and synergy of drugs. In this talk we overview of three things: (a) the theory and unified model of drug pair scoring (b) a relational machine learning model that can solve the pair scoring task (c) the design of large-scale machine learning systems needed to tackle the pair scoring task.
ArXiv links: https://arxiv.org/abs/2111.02916, https://arxiv.org/abs/2110.15087, https://arxiv.org/abs/2202.05240.
ML library: https://github.com/AstraZeneca/chemicalx
Further Information
Dr. Benedek Rozemberczki is currently a machine learning engineer at AstraZeneca.