LABORATORY INFORMATICS
Increasing the flow
SOPHIA KTORI DISCUSSES THE COMBINATION OF DRUG DISCOVERY AND CLOUD COMPUTING TO RAPIDLY SELECT NEW CANDIDATE MOLECULES IN THE FIGHT AGAINST COVID-19 WITH RESEARCHERS CHRISTOPH GORGULLA AND HARIBABU ARTHANARI
Christoph Gorgulla
Researchers at Harvard Medical School (HMS) have released an open source drug discovery
platform, VirtualFlow, that harnesses supercomputing power to screen potentially billions of small organic compound structures in parallel, in the hunt for promising new drug molecules. The VirtualFlow team, including
Christoph Gorgulla, who originally developed the software as part of his doctorate program at Freie Universität Berlin, and Haribabu Arthanari, at the Blavatnik Institute at HMS, is already working with Google to harness the ‘unprecedented computational power’ of the cloud to hunt for potential candidates against multiple SARS-CoV-2 coronavirus targets. ‘We are now in the early part of a
collaboration with Google, to screen more than a billion compounds for potential hits against SARS-Cov-2 targets, primarily viral proteins, but also the angiotensin converting enzyme 2 (ACE2) protein
24 Scientific Computing World Summer 2020
on human lung cells to which the virus attaches on the human host cells,’ Gorgulla said. ‘The screen will initially search for binders to 16 or 17 targets, but we expect this to increase as scientists learn more about this new coronavirus.’ Drug and vaccine development can
cost upwards of $2-3 billion and take 10 years or more from early R&D through to regulatory approval and market release, ‘… with no guarantee that an initially promising candidate will make it through the labyrinth of laboratory, animal and human testing,’ noted Arthanari,
“[Viruses] use the host cells’ own replication machinery to multiply themselves, so any drug must be able to stop the virus replicating without having unwanted effects”
Haribabu Arthanari
‘Traditional drug development has focused on small chemical molecules, although there is an ever-increasing raft of protein- based biologic drugs, such as antibodies or peptides, as well as a new generation of nucleic-acid based therapeutic approaches and strategies for genetic manipulation,’ he explained. In contrast with drugs that are
developed to treat the symptoms or mechanisms of disease, vaccines are designed to prepare the body to mount a rapid and effective immune response to the pathogen, say, a virus or bacteria, as soon as it infects the body. ‘Viruses are particularly tricky entities against which to develop drugs and vaccines, because some, like flu viruses readily mutate, so the target against which a molecule is developed may change,’ Arthanari continued. ‘In addition, viruses are composed of nucleic acid, surrounded by an outer layer, and use the host cells’ own replication machinery to multiply themselves, so any drug must be able to
@scwmagazine |
www.scientific-computing.com
Page 1 |
Page 2 |
Page 3 |
Page 4 |
Page 5 |
Page 6 |
Page 7 |
Page 8 |
Page 9 |
Page 10 |
Page 11 |
Page 12 |
Page 13 |
Page 14 |
Page 15 |
Page 16 |
Page 17 |
Page 18 |
Page 19 |
Page 20 |
Page 21 |
Page 22 |
Page 23 |
Page 24 |
Page 25 |
Page 26 |
Page 27 |
Page 28 |
Page 29 |
Page 30 |
Page 31 |
Page 32 |
Page 33 |
Page 34 |
Page 35 |
Page 36 |
Page 37 |
Page 38
