Making “Real” Molecules in Virtual Space

György Pirok,*† Nóra Máté,† Jeno Varga,‡ József Szegezdi,† Miklós Vargyas,† Szilárd Dóránt,† and Ferenc Csizmadia†
ChemAxon Ltd., Máramaros köz 3/a, 1037 Budapest, Hungary, and Hungarian Academy of Science, Chemical Research Center, Institute of Biomolecular Chemistry, Budapest, H-1525 Hungary
J. Chem. Inf. Model., 2006, 46 (2), pp 563–568
DOI: 10.1021/ci050373p
Publication Date (Web): January 13, 2006
Copyright © 2006 American Chemical Society

Abstract

Predicting “realistic” compounds of given chemical reactions with virtual synthesis tools usually requires the manual intervention of experienced chemists in the enumeration phase for the selection of appropriate reactants, assignment of the corresponding reaction sites, and removal of the unlikely products. To automate the virtual synthesis process, we have moved the expertise intensive parts from the compound library design phase to the reaction library design phase. ChemAxon is building an in silico reaction library containing important preparative transformations, where each reaction definition contains a generic transformation scheme and additional rules to handle the various starting compounds according to the corresponding chemo-, regio-, and stereoselectivity issues. Having well designed reaction definitions in hand, our software tool is able to generate synthetically feasible compound libraries with minimal effort in the enumeration phase.

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History

  • Published In Issue March 27, 2006
  • Received September 3, 2005

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