The main purpose of the present study was
modeling and prediction of the optical rotation ([M]D) of
some biodegradable polymers containing α-amino acids
using quantitative structure-activity relationship (QSAR)
approaches. In order to attain this goal, the optical rotation
of a collection of 53 polymers was selected as a data set. The
data set was randomly divided into three sections, training,
test and external validation sets. By using dragon software,
various descriptors were calculated for all molecules in the
data set. The important descriptors were selected applying
genetic algorithm-partial least squares (GA-PLS) method.
Then an artificial neural network (ANN) was written with
MATLAB 7 and used these descriptors as inputs and its
output was optical rotation of desired polymers. Then, the
constructed network was used for the prediction of ([M]D
values of validation set. The squared correlation coefficient
R2 values of the ANN model for the training, test and
validation sets were 0.998, 0.996 and 0.996 respectively. The
results showed the ability of developed ANN to predict
optical rotation of various polymers.