The suggestion of what part of the molecule, one would like to replace to overcome a metabolic, toxic or activity issue is one of the key aspects in drug design. An application is also included as a tool to replace one part of the molecule by other suggesting new compounds based on machine learning and artificial intelligence process.
In this way the system can automatically replace a “weak” part of the compound to less labile chemical groups that can contribute to compound design. Moreover, one can also study how the compounds interact inside the cavity of the main metabolic enzyme, learning the most relevant interaction points between the compound and the enzyme and therefore deciding which part of the compound might be replaced.
