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EVA/PLS versus autocorrelation/neural network estimation of partition coefficients

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Perspectives in Drug Discovery and Design

Abstract

The performances of a log P model designed from EVA descriptors based on theoretically derived normal coordinate frequencies and using the classical PLS analysis as statistical engine were compared to those provided by a neural network model employing various autocorrelation vectors for describing the molecules. The superiority of the latter is clearly demonstrated for simulating the lipophilicity of simple chemical structures.

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Authors and Affiliations

  1. CTIS, 3 Chemin de la Gravière, F-69140, Rillieux La Pape, France

    James Devillers

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  1. James Devillers
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Devillers, J. EVA/PLS versus autocorrelation/neural network estimation of partition coefficients. Perspectives in Drug Discovery and Design 19, 117–131 (2000). https://doi.org/10.1023/A:1008771606841

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  • DOI: https://doi.org/10.1023/A:1008771606841

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