Bioisosteres

• ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design
  

  

Database Mining Approach

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

  

Machine-Learning

• DeepBioisostere: DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties
  

  

• Modof: Molecule Optimization via Fragment-based Generative Models