Molecular fragmentation methods are central to fragment-based discovery, virtual screening, and de novo molecular design, yet most existing approaches remain constrained by classical retrosynthetic ru...

Understanding drug metabolism helps mitigate toxicity risks and anticipate pharmacological effects beyond the parent compound. Here, we explore high-confidence in vitro human bioactivity annotations from the public domain associated with a curated dataset ...

High-throughput phenotypic screens generate vast microscopy image datasets that push the limits of generative models due to their large dimensionality. Despite the growing popularity of general-purpos...

The ability to pinpoint and predict sites of metabolism (SoMs) is essential for designing and optimizing effective and safe bioactive small molecules. However, the number of molecules with annotated S...

In drug discovery, metabolite identification data are used to identify metabolic soft spots in research molecules to facilitate reduced metabolism in subsequently designed compounds. In addition, know...