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A collection of robust organic synthesis reactions for in silico molecule design

Hartenfeller, Markus, Eberle, Martin, Meier, Peter, Nieto-Oberhuber, Cristina, Altmann, Karl-Heinz, Schneider, Gisbert, Jacoby, Edgar and Renner, Steffen (2011) A collection of robust organic synthesis reactions for in silico molecule design. Journal of Chemical Information and Modeling, 15 (1). ISSN 1549-9596


A focused collection of organic synthesis reactions for computer-based molecule construction is presented. It is inspired by real-world chemistry and has been compiled in close collaboration with medicinal chemists to achieve high practical relevance. Virtual molecules assembled from existing starting material connected by these reactions are supposed to have an enhanced chance to be amenable to real chemical synthesis. About 50% of the reactions in the dataset generate new rings in order to enhance assembly of novel ring systems and innovative chemotypes. A comparison with a recent survey of the reactions used in early drug discovery revealed considerable overlaps with the collection presented here. The dataset is available encoded as computer readable SMIRKS expressions from the supporting information.

Item Type: Article
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Keywords: SMIRKS, reaction SMARTS, de novo design, molecular design, medicinal chemistry toolbox
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Date Deposited: 13 Oct 2015 13:15
Last Modified: 13 Oct 2015 13:15


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