The aqueous solubility of drugs plays a key role in pharmaceutical,
environmental and biological processes. It is an important factor
in the ADMET (absorption, distribution, metabolism, elimination and
toxicity) research. Since the experimental determination of water
solubility is time-consuming therefore, reliable computational
predictions are used for the pre-selection of acceptable drug like
compounds. The Partial Least Squares (PLS) regression is a
statistical method that bears some relation to principal components
regression. PLS finds a linear regression model by projecting the
predicted variables and the observable variables to a new space. In
the present study, PLS regression is employed to model quantitative
structure-property relationship (QSPR) for the aqueous solubility
of 24 drug like molecules, N-arylhydroxamic acids by applying 15
physico-chemical properties as molecular descriptors. The
prediction results are acceptable.
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