Gradient guidance inside Bayesian Flow Network updates generates 3D drug candidates with stronger predicted docking scores, better retrosynthesis feasibility, and improved kinase selectivity than diffusion baselines.
Posebusters: Ai-based docking methods fail to generate physically valid poses or generalise to novel sequences
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Controllable 3D Molecular Generation for Structure-Based Drug Design Through Bayesian Flow Networks and Gradient Integration
Gradient guidance inside Bayesian Flow Network updates generates 3D drug candidates with stronger predicted docking scores, better retrosynthesis feasibility, and improved kinase selectivity than diffusion baselines.