AI Disrupts High-Throughput Screening: De Novo Design Becomes Essential for Macromolecular Drugs
CatAstro_Piyush · x · 2026-08-03
While traditional High Throughput Screening (HTS) remains effective for small molecules using existing compound libraries, it falls short against the vast sequence space of mini-proteins or enzymes. In these scenarios, AI-driven de novo design emerges as the only viable path.
Recently, AI technology has achieved breakthrough progress in structural design:
- Tools like RFDiffusion have made structure-based design highly practical.
- Pocket-conditioned autoregressive models can now efficiently generate small molecules targeting specific binding sites.
These advancements demonstrate that AI is not just an efficiency booster but a core driver expanding the boundaries of drug design.
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