Journal of Computer-Aided Molecular Design

, Volume 21, Issue 6, pp 351–357 | Cite as

Computational assessment of synthetic procedures

  • Jonathan M. Goodman
  • Ingrid M. Socorro
Original Article


Synthetic chemistry is hard because some reasonable looking molecules cannot be made, because there are errors in the chemical literature, because it is easy to miss reaction possibilities and because even the shape of molecules is very difficult to determine. We propose an approach to the computational analysis of reactions that tries to circumvent these difficulties, by restricting the analysis to simple rules for reactivity that can generate a large number of competing pathways. This huge ensemble is filtered using computational methods to pick out the most likely pathways, and to suggest possible products.


Computer-aided synthesis Conformation analysis Chemical informatics Data analysis 



We thank Elsevier MDL and Unilever for financial support.


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Copyright information

© Springer Science+Business Media B.V. 2007

Authors and Affiliations

  1. 1.Unilever Centre for Molecular Science Informatics, Department of ChemistryUniversity of CambridgeCambridgeUK

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