Successful interdisciplinary collaboration in the field of research of new drugs is bearing fruit. The CaverDock software, developed by Jiří Filipovič's team, significantly helps to speed up simulations of the protein, which is key in the spread of the SARS-CoV-2 virus. As a result, scientists are closer to finding drugs that can block the function of this protein and prevent the disease and the progression of a pandemic.
RECETOX MU and the International Center for Clinical Research of the University Hospital at St. Anny in Brno (FNUSA-ICRC), our researchers focused on the use of artificial intelligence in the fight against a pandemic. Using CaverDock, they tested over 4,000 previously approved drugs and found several molecules in a huge number of these samples that could prevent the virus from spreading in the human body. Thanks to these findings, the development of a new effective drug that could prevent COVID-19 could be accelerated several times.
"CaverDock is a relatively new tool, but we intend to continue to develop it and expand its functionality. In this project, we also used it for the first time to study such a large number of molecules," says Jiří Filipovič, who is the author behind the algorithms used in the program.
The successful use of the software is mainly due to the exemplary cooperation of computer and biology scientists. It started thanks to a grant project supporting interdisciplinary research, which is provided to a wide user community of the national infrastructure ELIXIR.CZ.
"Together with Jiří Filipovič's team and others, we received support for our project from the internal grant agency of Masaryk University. However, this was not the first collaboration, we are united by a long history from the past, for example thanks to ELIXIR, where we also collaborated," said Jiří Damborský from the Faculty of Science MUNI and head of the FNUSA-ICRC Protein Engineering research team.
According to Jiří Filipovič, they would like to use artificial intelligence together in the search for new molecules, which is even more effective, but also more complex. "Before we could find such a molecule, we would have to test whether the patient would kill us before the virus," Jiří Filipovič added.
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