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 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 ...

Boosting virtual screening with machine learning allowed for a 10-fold time reduction in the processing of 1.56 billion drug-like molecules. Researchers teamed up with industry and supercomputers to ...

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 ...

In a recent review published in the journal Nature, researchers examined recent breakthroughs in ligand discovery tools, their potential to reshape the drug research and development process, and the ...