Molecular Optimisation

Bioisosteres

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