Molecular machine learning (ML) underpins critical workflows in drug discovery, material science, and catalyst optimization by rapidly predicting molecular interactions and properties. For instance, ...

The drug development pipeline is a costly and lengthy process. Identifying high-quality “hit” compounds—those with high potency, selectivity, and favorable metabolic properties—at the earliest stages ...

A research team at Leibniz-HKI has described a new enzyme that renders the highly toxic molecule malleicyprol harmless.