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Graph-Mining Algorithm for the Evaluation of Bond Formability

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.
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Contributor : Sébastien van Luchene <>
Submitted on : Thursday, April 8, 2010 - 11:04:39 AM
Last modification on : Wednesday, September 15, 2021 - 11:08:05 AM



Frédéric Pennerath, Gilles Niel, Philippe Vismara, Philippe Jauffret, Claude Lauren, et al.. Graph-Mining Algorithm for the Evaluation of Bond Formability. Journal of Chemical Information and Modeling, American Chemical Society, 2010, 50 (2), pp.221-239. ⟨10.1021/ci9003909⟩. ⟨hal-00471405⟩



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