Baidu Tech Salon
May 24, 2024 · Artificial Intelligence
HelixDock: A Large-Scale Pretrained Full-Atom Diffusion Model for Protein–Small Molecule Docking
HelixDock, a full‑atom diffusion model pretrained on a billion‑scale simulated docking dataset covering ~200,000 protein targets, delivers state‑of‑the‑art docking accuracy—85.6% success on PoseBusters and strong generalization on cross‑docking benchmarks—showing that massive data and model scaling dramatically improve AI‑driven drug discovery, and its code and data are fully open‑source.
AI for drug discoveryDeep LearningHelixDock
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