Repurposing Therapeutics for COVID-19: Rapid Prediction of Commercially available drugs through Machine Learning and Docking
Abstract
Background
The outbreak of the novel coronavirus disease COVID-19, caused by the SARS-CoV-2 virus has spread rapidly around the globe during the past 3 months. As the virus infected cases and mortality rate of this disease is increasing exponentially, scientists and researchers all over the world are relentlessly working to understand this new virus along with possible treatment regimens by discovering active therapeutic agents and vaccines. So, there is an urgent requirement of new and effective medications that can treat the disease caused by SARS-CoV-2.
Methods and findings
We perform the study of drugs that are already available in the market and being used for other diseases to accelerate clinical recovery, in other words repurposing of existing drugs. The vast complexity in drug design and protocols regarding clinical trials often prohibit developing various new drug combinations for this epidemic disease in a limited time. Recently, remarkable improvements in computational power coupled with advancements in Machine Learning (ML) technology have been utilized to revolutionize the drug development process. Consequently, a detailed study using ML for the repurposing of therapeutic agents is urgently required. Here, we report the ML model based on the Naïve Bayes algorithm, which has an accuracy of around 73% to predict the drugs that could be used for the treatment of COVID-19. Our study predicts around ten FDA approved commercial drugs that can be used for repurposing. Among all, we suggest that the antiretroviral drug Atazanavir (DrugBank ID – DB01072) would probably be one of the most effective drugs based on the selected criterions.
Conclusions
Our study can help clinical scientists in being more selective in identifying and testing the therapeutic agents for COVID-19 treatment. The ML based approach for drug discovery as reported here can be a futuristic smart drug designing strategy for community applications.
Author summary
Why was this study done?
The recent outbreak of novel coronavirus disease (COVID-19) is now considered to be a pandemic threat to the global population. The new coronavirus, 2019-nCoV has now affected more than 200 countries with over 17,83,941 cases confirmed and 1,09,312 deaths reported all over the world [as on 12 April 2020].
There is an urgent need for the development of drugs or vaccine which can save people worldwide. However, the vast complexity in drug design and protocols regarding clinical trials often prohibit developing various new drug combinations for this epidemic disease. Recently, Artificial Intelligence (AI) technology have been utilized to revolutionize the drug development process. Can we use AI based repurposing of existing drugs for accelerated clinical trial in the treatment of COVID-19?
What did the researchers do and find?
Here, we report the Machine Learning (ML) model based on the Naïve Bayes algorithm, which has an accuracy of around 73% to predict the drugs that could be used for the treatment of COVID-19.
Our study predicts around ten FDA approved commercial drugs that can be used for repurposing. Among all, we suggest that the antiretroviral drug Atazanavir (DrugBank ID – DB01072) would probably be one of the most effective drugs based on the selected criterions.
What do these findings mean?
The present approach will save a lot of resources and time for synthesizing novel drugs and thus will be useful for a vast majority of medical research community.
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