DrugCLIP

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Profile [VENETO] boboviz

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Message 113398 - Posted: 15 Jan 2026, 17:20:58 UTC
Last modified: 15 Jan 2026, 17:21:20 UTC

DrugCLIP

Researchers at Tsinghua University created a new system called DrugCLIP, that can screen drug molecules against human proteins at a speed that makes traditional methods look ancient.

> DrugCLIP uses deep contrastive learning to turn both molecules and protein binding pockets into vectors and match them almost instantly.

> It screened 500 million molecules across 10,000 human proteins, covering half of the entire human druggable proteome.

> The system completed 10 trillion molecule protein evaluations in a single day, roughly 10 million times faster than classic docking simulations.

> They used AlphaFold2 to generate protein structures and then refined binding pockets with a custom tool called GenPack.

> The model even identified compounds for TRIP12, a protein linked to cancer and autism that has resisted traditional drug-targeting approaches.

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Message boards : Rosetta@home Science : DrugCLIP



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