Chemical language models for de novo drug design: Challenges and opportunities


  • Francesca Grisoni Eindhoven University of Technology & Centre for Living Technologies, Alliance TU/e, WUR, UU, UMC Utrecht


Generative deep learning is accelerating de novo drug design, by allowing the construction of molecules with desired properties on demand. Chemical language models – which generate new molecules in the form of strings – have been particularly successful in this endeavour. Thanks to advances in natural language processing methods and interdisciplinary collaborations, chemical language models are expected to become increasingly relevant in drug discovery. This minireview provides an overview of the current state-of-the-art of chemical language models for de novo design, and analyses current limitations, challenges, and advantages. Finally, a perspective on future opportunities is provided.