Recently, we introduced a new methodology that can classify reactions using similarity measures. The classification has the following properties: is hierarchical, is property based, uses similarity. We are now considering the addition of steric demand: a fast methodology for calculating steric hindrance is presented, the obtained descriptor is used in the calculation of a steric similarity index between reactions, and it is used inside the existing classification scheme to group together either reaction with similar steric demand, or reactions with both similar electronic and steric properties.
|Titolo:||Reaction classification by similarity: the influence of steric congestion|
SELLO, GUIDO GIOVANNI (Primo)
|Settore Scientifico Disciplinare:||Settore CHIM/06 - Chimica Organica|
|Data di pubblicazione:||1998|
|Digital Object Identifier (DOI):||10.1016/S0040-4020(98)00261-0|
|Appare nelle tipologie:||01 - Articolo su periodico|