IIIT Delhi develops AI-based model to find carcinogens

The software, Metabokiller, could have importance and utilisation in the pharma industry for the screening of new drugs.  

Researchers from Indraprastha Institute of Information Technology (IIIT) Delhi have developed an artificial intelligence-based model to detect carcinogens in chemical structures, which could have importance and utilisation in the pharma industry for the screening of new drugs.  

The research on the software, named as Metabokiller, has also been published in the journal ‘Nature Chemical Biology’, said the researchers. Gaurav Ahuja from the Department of Computational Biology, IIIT Delhi, said, “Our latest work builds an AI model that could recognise the carcinogens (cancer-causing compounds) from the chemical structures. This model utilises a novel approach that specifically targets the biological and chemical properties associated with known carcinogens.”  

Ahuja, along with Debarka Sengupta, has developed six independent machine learning based models that precisely scan every query compound for carcinogen-associated properties. Other clinical and research institutes such as IIT Ropar, Rajiv Gandhi Cancer Hospital and Research Centre, and CSIR-Institute of Genomics and Integrative Biology, New Delhi, have also participated in the research.  Ahuja said Metabokiller has vast importance and utilization in the pharma industry for the screening of new drugs.  

"In the last few decades, many FDA-approved drugs have been taken back from the market since they were found to cause cancer. It also has huge importance in the cosmetics and food industries," he added. He said that the Metabokiller, unlike other software, provides explainability. "Metabokiller predicts carcinogens and does provide the underlying, human interpretable reasoning for this prediction,” he said. 

95% of cancer caused by exposure to carcinogens 

Approximately five per cent of the cancer is heritable while around 95 per cent of the cancer is caused by exposure to carcinogens (compounds) in the environment, he said. Ahuja said, "We are in advanced communication with multiple pharma companies to test our software in a real-world scenario. Moreover, the research team at IIIT Delhi is currently working on establishing a direct link between carcinogens and the mutations which they cause in the DNA." 

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