A 3D Molecule Generative Model for Structure-Based Drug Design

  title={A 3D Molecule Generative Model for Structure-Based Drug Design},
  author={Shitong Luo and Jiaqi Guan and Jianzhu Ma and Jian Peng},
We study a fundamental problem in structure-based drug design — generating molecules that bind to specific protein binding sites. While we have witnessed the great success of deep generative models in drug design, the existing methods are mostly string-based or graph-based. They are limited by the lack of spatial information and thus unable to be applied to structure-based design tasks. Particularly, such models have no or little knowledge of how molecules interact with their target proteins… 

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