Graph-mining algorithm for the evaluation of bond formability.
The formability of a bond in a target molecule is a bond property related to the problem of finding a reaction that synthesizes the target by forming the bond: the easier this problem, the higher the formability. Bond formability provides an interesting piece of information that might be used for selecting strategic bonds during a retrosynthesic analysis or for assessing synthetic accessibility in virtual screening. The article describes a graph-mining algorithm called GemsBond that evaluates formability of bonds by mining structural environments contained in several thousand molecular graphs of reaction products. When tested on reaction databases, GemsBond recognizes most formed bonds in reaction products and provides explanations consistent with knowledge in organic synthesis.
Pennerath
Frédéric
F
Supelec, Metz campus, 2 rue Edouard Belin, 57070 Metz, France. frederic.pennerath@supelec.fr
Niel
Gilles
G
Vismara
Philippe
P
Jauffret
Philippe
P
Laurenço
Claude
C
Napoli
Amedeo
A