IIIT Delhi Researchers Deploy AI Tool to Enhance Drug Discovery for Pneumonia

The new approach seeks to leverage AI to design peptide-based therapeutics, potentially reducing drug discovery timelines and enabling new pathways against hard-to-treat infections.

In a move to strengthen drug discovery, a joint initiative led by the researchers at Indraprastha Institute of Information Technology, Delhi (IIIT-Delhi), in collaboration with Sweden, is advancing AI-driven drug discovery for pneumonia.

The project titled “AI-based bio-design for developing peptide therapeutics against pneumonia-causing pathogens with experimental validation” integrates AI and computational biology to find new respiratory infection treatments.

The new approach seeks to leverage AI to design peptide-based therapeutics, potentially reducing drug discovery timelines and enabling new pathways against hard-to-treat infections.

As per the researchers involved with the project, the initiative will deploy machine learning, deep learning, and generative AI to predict key peptide properties such as antimicrobial activity, allergenicity, and toxicity.

Based on the predictions, the system will generate and prioritise novel peptide candidates for further experimental testing.

The initiative is being led by the principal investigator of the research, Prof. N. Arul Murugan, Professor at IIIT-Delhi's Department of Computational Biology

Commenting on the new initiative, Prof Murugan said, "The number of possible chemical compounds and peptides that scientists can test for a potential drug runs into billions, which is far more than can be practically screened using current laboratory methods."

"However, screening these compounds using virtual screening approaches can be less time-consuming and more affordable, as most of the computational work can be performed on supercomputers with enormous numbers of CPUs and GPUs," he added.

The scoring function for ranking chemicals or peptides needs to be accurate, and many AI-based approaches help us achieve reliable scoring, Murugan further noted.

Elaborating on the project scope, Murugan further explained that the project aims to design peptide therapeutics, a class of molecules that can be tailored to target disease-causing organisms with greater specificity, especially pathogens that cause pneumonia.

The shortlisted peptide molecules will subsequently undergo in-cell assays, in vitro studies, and lung organoid-based studies to assess their real-world efficacy and safety, he stated.

Prof Murugan further stated that if successful, the project could help reduce the time and cost associated with drug development, while also generating new leads that pharmaceutical companies could later pursue for patents and clinical development.

"We are confident that by three years from now, we will have identified some lead peptide candidates against pneumonia-causing pathogens, and some of the experimental validation to establish this effect will have been carried out," he added.

The project has reportedly secured funding of INR 52.2 lakh from the Indian side, while 2.8 million SEK has been received from Sweden.

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