The article introduces DECOMPDIFF, a diffusion model for structure-based drug design that incorporates decomposed priors over arms and scaffold. By decomposing ligand molecules into functional regions, the model achieves state-of-the-art performance in generating high-affinity molecules while maintaining proper molecular properties. Extensive experiments demonstrate the effectiveness of the approach in exploring the large drug-like molecule space. The model outperforms existing methods by considering both atom and bond diffusion processes, improving drug-likeness and synthesizability.
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arxiv.org
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by Jiaqi Guan,X... kl. arxiv.org 03-14-2024
https://arxiv.org/pdf/2403.07902.pdfDybere Forespørgsler