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In-Pocket 3D Graphs Enhance Ligand-Target Compatibility in Generative Small-Molecule Creation.

Seung-gu KangJeffrey K. WeberJoseph A. MorroneLeili ZhangTien HuynhWendy D. Cornell
Published in: CoRR (2022)
Keyphrases
  • small number
  • drug discovery
  • data driven
  • generative model
  • high throughput
  • graph theory
  • graph model
  • random walk
  • unsupervised learning
  • directed graph
  • graph matching
  • bipartite graph
  • graph theoretic