IN 2022, Hong Kong-based pharma company Insilico Medicine along with researchers from Stanford University, US, and the University of Toronto, Canada, began a unique experiment, powered by three artificial intelligence (AI)tools.
The experiment was to find a cure for Hepatocellular carcinoma, the most common form of liver cancer. In the first stage, the company's biocomputational platform called PandaOmics scanned through endless research papers online to shortlist 20 potential targets-either proteins or enzymes for drugs to act on. Of these, the researchers selected cyclin-dependent kinase 20 (CDK20)-an enzyme that had topped the list. In the second stage, the researchers turned to AlphaFold, a Google-owned open access AI system that predicts a protein's (all enzymes are proteins) three-dimensional (3D) structure. Of the 20,000 proteins present in the human body, structures for only 10 per cent are known, and CDK20 was one of the unknowns. Knowing the protein's shape is necessary to find chemicals capable of binding and inactivating it. Finally, the researchers fed the 3D structure into Chemistry42, an AI algorithm owned by Insilco Medicine, which designed 8,918 new chemicals with a high probability of attaching to CDK20. The researchers used computational modelling to virtually fit the chemicals with CDK20 and shortlisted seven candidates showing the best affinity for the target. They then constructed physical tests to assess how strongly the seven candidates attached to the enzyme and picked the chemical showing the best affinity.
The entire process took just 30 days. It would have taken at least six months (even a year) if all 8,918 chemicals were tested individually. The results are published in January 2023 in the journal Chemical Science.
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