Abstrakt
Molpher aims to be a scalable interactive software framework to aid the exploration of the chemical space. Given a source/target molecular pair, Molpher explores their structural neighbourhood via a process called molecular morphing.
Molecular morphing generates a path in the chemical space by an iterative application of morphing operators that represent simple structural changes (such as, e.g., add or remove atom). This path consting of molecules called morphs and its surroundings constitutes a virtual chemical library focused on a mechanistic class of compounds given by the characteristics of the source/target pair.