Fragments Describing Supramolecular Systems and Chemical Reactions

2 Fragments Describing Supramolecular Systems and Chemical Reactions 

To encode reaction transformations Borodina et al. have developed Reacting Multilevel Neighborhood of Atom (RMNA) descriptors representing an extended version of the MNA descriptors. Unlike CGRs, where reaction information is condensed, in the RMNA approach the information about modified, created or broken bonds is added to the list of the MNA descriptors generated for all products and reactants. The RMNA descriptors were applied to predict metabolic P450-mediated aromatic hydroxylation.  

---