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insight - Drug Design
Controllable and Decomposed Diffusion Models for Structure-Based Molecular Optimization
DECOMPOPT proposes a new generation paradigm combining optimization with conditional diffusion models to achieve desired properties in drug discovery.
Rethinking Specificity in Structure-Based Drug Design: Delta Score and Energy-Guided Diffusion
Advancements in structure-based drug design focus on improving unconditional aspects, neglecting specificity. Introducing the Delta Score as a metric to enhance specificity.
Binding-Adaptive Diffusion Models for Structure-Based Drug Design: Enhancing Molecule Generation
Proposing Binding-Adaptive Diffusion Models (BINDDM) to enhance 3D molecule generation for structure-based drug design.
Binding-Adaptive Diffusion Models for Structure-Based Drug Design: Enhancing Molecule Generation
The author proposes Binding-Adaptive Diffusion Models (BINDDM) to enhance 3D molecule generation by extracting essential binding subcomplexes from protein-ligand interactions and incorporating cross-hierarchy interaction nodes for improved performance.
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