@Article{Supelec580,
author = {Frederic Pennerath and Gilles Niel and Philippe Vismara and Philippe Jauffret and Claude Laurenço and Amedeo Napoli},
title = {{A graph-mining algorithm for the evaluation of bond formability}},
journal = {Journal of Chemical Information and Modeling},
year = {2010},
volume = {50},
number = {2},
pages = {221-239},
month = {jan},
url = {http://dx.doi.org/10.1021/ci9003909},
doi = {10.1021/ci9003909},
abstract = {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.
}
}