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February 26, 2026Digital Discovery0 citationsOpen Access

A feature-aligned diffusion model for controllable generation of 3D drug-like molecules

HLHao LuZWZhiqiang WeiXHXiancong Hou

Key Points

  • The aim is to develop a framework that uses a diffusion model for generating 3D drug-like molecules with better docking affinity.
  • Integrated molecular representations with a diffusion model
  • Generated drug-like molecules
  • Evaluated docking affinity of the compounds
  • Compounds exhibited improved docking affinity compared to previous methods
  • Enhanced exploration of potential drug candidates

Abstract

We introduce a molecule-design framework that integrates molecular representations with a diffusion model to generate compounds exhibiting improved docking affinity, enabling more effective exploration of structure-based drug candidates.

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Cite This Study

Lu et al. (2026) studied this question.

synapsesocial.com/papers/699fe44895ddcd3a253e86e2https://doi.org/10.1039/d5dd00440c
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