Drug discovery platform enables ultra-large virtual screens
2020
Harvard Medical School, Boston, USA
VirtualFlow is a highly automated and versatile open-source platform that is able to prepare and efficiently screen ultra-large libraries of compounds. Using VirtualFlow, a very large and freely available ready-to-dock ligand libraries, was prepared, with more than 1.4 billion commercially available molecules. To demonstrate the power of VirtualFlow, the authors screened more than 1 billion compounds and identified a set of structurally diverse molecules that bind with high affinity to target proteins.
An open-source drug discovery platform enables ultra-large virtual screens
Haribabu Arthanari, Christoph Gorgulla
Added on: 05-25-2020
[1] https://www.nature.com/articles/s41586-020-2117-z
[2] https://www.bionity.com/de/news/1166089/neue-wirkstoffe-aus-dem-computer.html?pk_campaign=ca0264&WT.mc_id=ca0264
