** Authors:**
ALI NIAZI, SAEED JAMEH BOZORGHI, DAVOOD NORI SHARGH

** Abstract: **
A quantitative structure-property relationship study is suggested for
the prediction of the acidity constants of some
thiazolidine-4-carboxylic acid derivatives in aqueous solution. Ab
initio theory was used to calculate some quantum chemical descriptors,
including electrostatic potentials and local charges at each atom,
highest occupied molecular orbital (HOMO) and lowest unoccupied
molecular orbital (LUMO) energies, etc. Modeling of the acidity
constant of thiazolidine-4-carboxylic acid derivatives as a function
of molecular structures was established by means of the partial least
squares algorithm. The subset of descriptors, which resulted in a low
prediction error, was selected by genetic algorithm. This model was
applied for the prediction of the acidity constant of some
thiazolidine-4-carboxylic acid derivatives, which were not in the
modeling procedure. Relative errors of prediction lower than 1.5%
were obtained by using the genetic algorithm-partial least squares
(GA-PLS) method. The developed model has good prediction ability with
a root mean square error of prediction of 0.0419 and 0.1013 for PLS
and GA-PLS models, respectively.

** Keywords: **
Ab initio, partial least squares, genetic algorithm, acidity
constant, thiazolidine-4-carboxylic acid

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