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, ...

Quantitative structure–activity relationship (QSAR) modelling, an approach that was introduced 60 years ago, is widely used in computer-aided drug design. In recent years, progress in artificial ...

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 ...