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Bioisosteres

  • ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
    Code Last Commit Publication

Database Mining Approach

  • SwissBioisostere: provide bioisosteres for a molecular fragment selected by a medicinal chemist
    Publication Link

Machine-Learning

  • DeepBioisostere: DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties
    Code Last Commit Publication
  • Modof: Molecule Optimization via Fragment-based Generative Models
    Code Last Commit Publication