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  • Title: A neural network based prediction of octanol-water partition coefficients using atomic5 fragmental descriptors.
    Author: Molnár L, Keseru GM, Papp A, Gulyás Z, Darvas F.
    Journal: Bioorg Med Chem Lett; 2004 Feb 23; 14(4):851-3. PubMed ID: 15012980.
    Abstract:
    An artificial neural network based approach using Atomic5 fragmental descriptors has been developed to predict the octanol-water partition coefficient (logP). We used a pre-selected set of organic molecules from PHYSPROP database as training and test sets for a feedforward neural network. Results demonstrate the superiority of our non-linear model over the traditional linear method.
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