Prediction of 1 Octanol/Water Partition Coefficient of Adamantane derivatives using QSAR method

In this study, a quantitative structure– Activity relationship technique has been used for the simultaneous prediction of 1-Octanol/Water Partition Coefficient of Adamantane derivatives, using a Multivariable Linear Regression (MLR). The best-selected descriptors that appear in the models are the Molecule surface area (SA), Mullikenl Chargeg (MC), Mass(M), solvation Free Energyin Octanol (
Goct) .After optimization of the network parameters, the network was trained using a training set. For the evaluation of the predictive power of the generated (MLR), an optimized network was used to predict the 1-Octanol/Water Partition Coefficient of the prediction set. Quantitative structure– Activity relationships (QSARs) have been used to obtain simple models to explain and predict the 1-Octanol/Water Partition Coefficient of Adamantane derivatives .In this report, a MLR was employed to generate a QSAR model between the molecular based structural parameters and observed 1-Octanol/Water Partition Coefficient of Adamantane derivatives

Author(s): M. Zanoozi and Z. Bayat

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