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Yin Zhang

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Review Jul 2026

Deep generative models for 3D structure-based drug design and molecular optimisation: a comprehensive survey

This survey provides a comprehensive review of over 100 methods in 3D structure-based drug design (SBDD) and molecular optimisation, and proposes a unified taxonomy covering four primary generative paradigms: autoregressive models, diffusion models, flow matching, and Bayesian Flow Networks.

Yin Zhang, Yuyouqiang Fu, Guishen Wang · 0 citations