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À propos de : New Description of Molecular Chirality and Its Application to the Prediction of thePreferred Enantiomer in Stereoselective Reactions        

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  • New Description of Molecular Chirality and Its Application to the Prediction of thePreferred Enantiomer in Stereoselective Reactions
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  • A new representation of molecular chirality as a fixed-length code is introduced. This code describes chiralcarbon atoms using atomic properties and geometrical features independent of conformation and is able todistinguish between enantiomers. It was used as input to counterpropagation (CPG) neural networks in twodifferent applications. In the case of a catalytic enantioselective reaction the CPG network established acorrelation between the chirality codes of the catalysts and the major enantiomer obtained by the reaction.In the second applicationenantioselective reduction of ketones by DIP-chloridethe series of major andminor enantiomers produced from different substrates were clustered by the CPG neural network into separateregions, one characteristic of the minor products and the other characteristic of the major products.
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