DEPPA reformulates the denoising process of pocket-aware diffusion models as a multi-step MDP and applies RL fine-tuning with a coarse scheduler to optimize ligands for binding affinity, drug-likeness, synthesizability and diversity on CrossDocked2020.
Benchmarking generated poses: How rational is structure-based drug design with generative models?arXiv preprint arXiv:2308.07413
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