Scientists use AI to find drug to fight Covid | Mumbai news - Hindustan Times

Scientists use AI to find drug to fight Covid

ByRupsa Chakraborty, Mumbai
Jun 01, 2020 12:03 AM IST

As the world races to find a cure for Covid-19, a Mumbai-based data scientist along with his team have with the help of artificial intelligence (AI) found three molecular compounds, which they claim can be synthesised and tested further to find a novel drug to fight the Covid-19 pandemic .

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Vikram Jha, 31, founder and chief executive officer of Pucho Technology Information Limited, along with his team has developed virtual drug molecules that can act as a potential drug for Covid-19. The team, comprising deep learning engineers Madhusudan Verma and Deepanshu Bansal, has generated three molecular structures that may help inhibit the virus’s growth.

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“In fact, one of the generated drugs is functionally similar to the three medicines that are approved by the US FDA (Food and Drugs Administration) as emergency drugs — Remdesivir, Umifenovir and Elbasvir,” said Jha.

In a bid to come up with possible drugs to fight Sars-CoV-2, the virus that causes Covid-19, the scientists first trained the AI model to learn the grammar of the subject language—in this case, medicinal chemistry — which led the AI to suggest possible solutions to neutralise different viruses. Following this, the super computers generated around 200 chemical structures. Of these, three were found to have drug likeness properties which can help in inhibiting the growth of Sars-CoV-2.

However, considering the virus keeps mutating, it is important to find target protein that doesn’t alter much after mutation to neutralise the virus. During their research, the team found out about a critical enzyme of the virus called 3CLpro which helps for the growth of virus. If this enzyme gets inhibited, it can help to stop the growth of the virus. They used a process called docking to predict the inhibition. This is being done with the help of supercomputers to fasten the process by almost 1,000 times as the process depends on the computing power of the respective supercomputers.

“We started working on it in around mid-March and it took us almost 45 days to find the lead molecules. If one had not done this by computer-aided design, it would have taken more than three years, further delaying the process,” said Jha.

Now, the team is working to convert the virtual drug molecules into drugs by using active pharmaceutical ingredients as feedstock. “Then, we will run the test on cellular level as in vitro. With its success, we will go the next level— in vivo assays,” said Verma.

Once the drug passes the tests and clinical trials, it can be submitted for emergency user authorisation approval to drug regulatory authorities. Verma and Bansal made the pre-print of the paper, which is not peer-reviewed yet, available online on ChemRxiv. They are in talks with two research and development labs for synthesising and testing these compounds to find the perfect drug.

AI may hold the key to Covid-19

AI in the healthcare industry is expected to become a whopping $36.1 billion market by the end of 2025. According to engineers across the country, AI may hold the key to solve the Covid-19 pandemic. Many pharma and IT companies – including TCS – have been involved in creating such molecules through AI. “The use of AI has considerably shortened the initial drug design process from several months to only a few days,” said Dr Gopalakrishnan Bulusu, principal scientist involved in producing 31 molecules for Covid drugs through AI.

Kavi Arya, a professor at Indian Institute of Technology-Bombay’s computer science and engineering unit, said, “In Covid pandemic, AI may become critical in finding prospective drug molecules. Many AI-based apps are already helping in identifying and maintaining data of Covid patients.” He, however, refused to comment on TCS and Pucho’s molecular projects without the data in hand.

In India, the government has already launched an AI-enabled smartphone application called Aarogya Setu which helps users check if they have crossed paths with patients who have tested positive for Covid-19.

“The virus is spreading fast and we don’t have much time. Through the usage of AI and machine learning (ML) we can boost the process by identifying drugs having efficacy against Covid-19 faster,” said Jha.

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