Wong2024 - Discovery of a structural class of antibiotics with explainable deep learning

The authors use a large dataset (>30k) to train an explainable graph-based model to identify potential antibiotics with low cytotoxicity. The model uses a substructure-based approach to explore the chemical space. Using this method, they were able to screen 283 compounds and identify a candidate active against methicillin-resistant S. aureus (MRSA) and vancomycin-resistant enterococci.

Model Type: Predictive machine learning model.
Model Relevance: The model predicts the probability of growth inhibition.
Model Encoded by: Sarima Chiorlu (Ersilia)
Metadata Submitted in BioModels by: Zainab Ashimiyu-Abdusalam

Implementation of this model code by Ersilia is available here:
https://github.com/ersilia-os/eos18ie