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Multi-objective molecular optimization is a critical process in drug discovery that aims to modify a given molecule to simultaneously improve multiple properties while maintaining a similar overall structure. This process often requires iterative modifications guided by computational or experimental feedback. Recent la...
RIDE, a Reference-anchored Inference-time Diffusion Editing framework for scaffold hopping, is introduced and demonstrates its ability to generate distinct scaffolds with different structures and properties, and its ability to introduce substantial 2D variation while maintaining very high 3D similarity.
Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding pocket. However, existing diffusion-based S...
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