Artificial Intelligence in the Life Sciences

Journal: Artificial Intelligence in the Life Sciences

Elsevier

2667-3185

Publications 1 - 1 of 1

Machine learning for small molecule drug discovery in academia and industry: ML for small molecules drug discovery
Volkamer, Andrea; Riniker, Sereina; Nittinger, Eva; et al. (2023)
Artificial Intelligence in the Life Sciences
Academic and pharmaceutical industry research are both key for progresses in the field of molecular machine learning. Despite common open research questions and long-term goals, the nature and scope of investigations typically differ between academia and industry. Herein, we highlight the opportunities that machine learning models offer to accelerate and improve compound selection. All parts of the model life cycle are discussed, including data preparation, model building, validation, and deployment. Main challenges in molecular machine learning as well as differences between academia and industry are highlighted. Furthermore, application aspects in the design-make-test-analyze cycle are discussed. We close with strategies that could improve collaboration between academic and industrial institutions and will advance the field even further.

Publications 1 - 1 of 1