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

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

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  • 2011-11-15
Published in:
  • Journal of chemical information and modeling. - 2011
Chemistry Techniques, Synthetic
Computer-Aided Design
Databases, Factual
Drug Design
English 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 are ring-forming reactions, which fosters the 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 Reaction SMARTS expressions from the Supporting Information presented for this paper.
Language
  • English
Open access status
closed
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Persistent URL
https://sonar.ch/global/documents/220085
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