New Delhi: No Researchers IIIT-Delhi developed an artificial intelligence-based model to detect Carcinogens in chemical structure, which is important for new screening for the pharma industry Medicine. Research on the software, called Metabokiller, has also been published in Nature Chemical Biology, one of the most prestigious journals in the field of chemical biology, the researchers said.
“Our latest work builds an AI model that can identify carcinogens (cancer-causing compounds) from chemical structures. This model uses an innovative approach that specifically targets biological and chemical properties associated with known carcinogens,” Gaurav Ahuja said. , said the assistant professor. , Department of Computational Biology, Indraprastha Institute of Information Technology (IIIT), Delhi.
Ahuja Dr. Together with Debarka Sengupta developed six independent machine learning-based models that precisely scan each query compound for carcinogen-related properties. Other clinical and research institutes such as IIT-Roper, Rajiv Gandhi Cancer Hospital and Research Center and CSIR-Institute of Genomics and Integrative Biology, New Delhi have also participated in the research.
Ahuja said that metabokillers have huge importance and use in the pharma industry for screening new drugs.
“Notably, over the past few decades, many FDA Approved drugs have been withdrawn from the market because they were found to cause cancer. It is also of great importance in the cosmetics and food industries,” he added.
Ahuja said Metabokiller, unlike other software, offers the ability to explain.
“Machine learning is a black box approach, where the reason or cause of the prediction is largely unclear. Metabokiller predicts carcinogens and provides an underlying, human-interpretable rationale for this prediction,” he emphasized.
About five percent of cancers are hereditary while about 95 percent of cancers are caused by exposure to carcinogens (compounds) in the environment, he said.
Talking about the way forward, Ahuja said, “We are in advanced communication with multiple pharma companies to test our software in the real world. Additionally, the research team at IIIT-D is currently working on establishing a direct link between carcinogens and carcinogens. Mutations which are caused in them DNA“
