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 ...

Abnormal amyloid beta (Aβ) aggregation is a key factor in Alzheimer’s disease (AD) pathology. Despite efforts to develop Aβ aggregation inhibitors, efficient screening strategies remain limited. Here, ...

The roles of computing in structure-based drug discovery are considered, from early studies based on some of the first experimental structures of enzyme-inhibitor complexes, through the use of ...

This article and associated images are based on a poster originally authored by Lin Chen, Vincent Blay, Pedro J. Ballester and Douglas R. Houston and presented at ELRIG Drug Discovery 2025 in ...

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 ...