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 ...

Virtual screen of 10,000 proteins and 500 million compounds takes just a day, delivers 2 million small-molecule hits ...

What’s a hallucinogen without the hallucinations? Perhaps a potent and fast-acting antidepressant, according to a new study based on virtual drug screening. Psychedelic drugs are now widely understood ...

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 ...

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 ...

The failure of many potential candidates during clinical trials significantly impacts the cost of drug development. Computational drug design has the means to lower these costs by allowing not only ...

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 ...