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cs.LG2025
Pharmacophore-Conditioned Diffusion Model for Ligand-Based De Novo Drug Design
Amira Alakhdar, Barnabas Poczos, Newell Washburn
Developing bioactive molecules remains a central, time- and cost-heavy challenge in drug discovery, particularly for novel targets lacking structural or functional data. Pharmacoph…
cs.LG2024★ 1 cited
Chemistry-Inspired Diffusion with Non-Differentiable Guidance
Yuchen Shen, Chenhao Zhang, Sijie Fu +3
Recent advances in diffusion models have shown remarkable potential in the conditional generation of novel molecules. These models can be guided in two ways: (i) explicitly, throug…