Artificial intelligence systems for the design of magic shotgun drugs
José Teófilo Moreira‐Filho, Meryck Felipe Brito da Silva, Joyce Villa Verde Bastos Borba, Arlindo Rodrigues Galvão Filho, Eugene N. Muratov, Carolina Horta Andrade, Rodolpho C. Braga, Bruno Junior Neves · Artificial Intelligence in the Life Sciences · 2022
Designing magic shotgun compounds, i.e., compounds hitting multiple targets using artificial intelligence (AI) systems based on machine learning (ML) and deep learning (DL) approaches, has a huge potential to revolutionize drug discovery. Such intelligent systems enable computers to create new molecular structures and predict their multi-target properties at a low cost and in a time-efficient manner. Most examples of AI applied to drug discovery are single-target oriented and there is still a lack of concise information regarding the application of this technology for the discovery of multi-target drugs or drugs with broad-spectrum action. In this review, we focus on current developments in AI systems for the next generation of automated design of multi-target drugs. We discuss how classical ML methods, cutting-edge generative models, and multi-task deep neural networks can help de novo design and hit-to-lead optimization of multi-target drugs. Moreover, we present state-of-the-art workflows and highlight some studies demonstrating encouraging experimental results, which pave the way for de novo drug design and multi-target drug discovery.