Prediction of polar surface area of drug molecules: a QSPR approach.

Abstract:

:A quantitative structure-property relationship (QSPR) study based on an artificial neural network (ANN) was carried out for the prediction of the microemulsion liquid chromatography polar surface area (PSA) of a set of 32 drug compounds. The genetic algorithm-kernel partial least squares (GA-KPLS) method was used as a variable selection tool. A KPLS method was used to select the best descriptors and the selected descriptors were used as input neurons in neural network model. For choosing the best predictive model from among comparable models, square correlation coefficient Q(2) for the whole set calculated based on leave-group-out predicted values of the training set and model-derived predicted values for the test set compounds is suggested to be a good criterion. Finally, to improve the results, structure-property relationships were followed by nonlinear approach using artificial neural networks and consequently better results were obtained. Also this demonstrates the advantages of ANN.

journal_name

Drug Test Anal

authors

Noorizadeh H,Farmany A,Noorizadeh M,Kohzadi M

doi

10.1002/dta.288

subject

Has Abstract

pub_date

2013-04-01 00:00:00

pages

222-7

issue

4

eissn

1942-7603

issn

1942-7611

journal_volume

5

pub_type

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