Virtual screening can be approached in several ways, depending on whether the comparison is based on the known small molecule binders (ligands) or the target protein structure. Ligand-based virtual ...

In the fast-paced realm of drug discovery, scientists constantly seek innovative approaches to efficiently and cost-effectively identify potential drug candidates. Virtual screening, a breakthrough ...

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 ...

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 ...

Researchers in China have unveiled a new AI framework that could accelerate the discovery of new medicines. DrugCLIP can scan millions of potential drug compounds against thousands of protein targets ...

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 ...

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 ...