Deep learning tools to accelerate antibiotic discovery

As machine learning (ML) and artificial intelligence (AI) expand to many segments of our society, they are increasingly being used for drug discovery. Recent deep learning models offer an efficient way to explore high-dimensional data and design compounds with desired properties, including those with antibacterial activity.

This review covers key frameworks in antibiotic discovery, highlighting physicochemical features and addressing dataset limitations. The deep learning approaches here described include discriminative models such as convolutional neural networks, recurrent neural networks, graph neural networks, and generative models like neural language models, variational autoencoders, generative adversarial networks, normalizing flow, and diffusion models. As the integration of these approaches in drug discovery continues to evolve, this review aims to provide insights into promising prospects and challenges that lie ahead in harnessing such technologies for the development of antibiotics.

Accurate antimicrobial prediction using deep learning faces challenges such as imbalanced data, limited datasets, experimental validation, target strains, and structure. The integration of deep generative models with bioinformatics, molecular dynamics, and data augmentation holds the potential to overcome these challenges, enhance model performance, and utlimately accelerate antimicrobial discovery.