Researchers in Finland have combined virtual drug screening with machine learning (ML) – carried out on supercomputers – to dramatically shorten the time taken to identify candidate molecules. Virtual ...

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 ...

Machine learning is changing the front end of drug discovery, where researchers decide which targets to pursue and which molecules deserve costly laboratory work. Its deeper test lies further ...