Natural products

From complex natural products to synthetic drugs

Natural products are a rich source for drug discovery. We develop methods to predict their bioactivity and create new algorithms for designing synthetically accessible mimetics of complex natural products. This includes designing novel anti-infective, anti-cancer, and neuroactive compounds based on natural templates.

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We pursue a holistic computational approach to "de-orphaning" natural products by predicting their macromolecular targets. Using generative AI, we then create de novo mimetics. This process transforms complex natural products into synthetically accessible small molecules with similar biological activity. This technological concept offers a route toward sustainable drug discovery by delivering urgently needed natural product-derived chemical entities.

See the ETH News article: Understanding natural compounds