Narrowing down on small molecular inhibitors of SARS-CoV-2 key protease A recent methodological study by researchers from the University of Luxembourg shows that the combination of virtual screening approaches, molecular dynamics simulations and machine learning can substantially facilitate small molecule screening investigations targeted at key SARS-CoV-2 viral proteins. Their findings are currently available on the bioRxiv* preprint server. The coronavirus disease 2019 (COVID-19) pandemic, which is caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), is still a major challenge for healthcare systems and economies worldwide. And while vaccines are being rolled out all over the world, the available drug-based therapies are still lacking.