In drug discovery, virtual screening is a fast and cost-effective way of narrowing down vast chemical libraries to identify the most promising hits, reducing synthesis and testing requirements while ...

Virtual screening is a set of computational methods used to evaluate large numbers of molecules and identify those most likely to interact with a biological target, typically a protein. The concept is ...

Boosting virtual screening with machine learning allowed for a 10-fold time reduction in the processing of 1.56 billion drug-like molecules. Researchers from the University of Eastern Finland teamed ...