Compound potency prediction is a popular application of machine learning in drug discovery, for which increasingly complex models are employed. The general aim is the identification of new chemical ...

Milos is the co-founder and CEO of deepset, enabling teams to build and deploy production-grade AI with a custom, building-blocks approach. As large language models (LLMs) grow rapidly and consume ...

Predicting assay results for compounds virtually using chemical structures and phenotypic profiles has the potential to reduce the time and resources of screens for drug discovery. Here, we evaluate ...

The ability to effectively manage chemical collections, from small molecules to natural products, has remained a significant factor in the productivity of modern drug discovery programs. With the ...