Prediction of aqueous solubility's of some pharmaceutical compounds using ab initio and chemometrics methods

Aqueous solubility is one of the most important physicochemical properties that plays a significant role in various physical and biological processes and has a marked impact on the design and pharmaceutical formulation development. A successful strategy for the prediction of solubility is the construction of quantitative structure–activity relationships (QSAR). QSAR is mathematical equations relating chemical structure to a wide variety of physical, chemical, biological and technological properties. QSAR models can be used to predict properties of compounds as yet unmeasured or even unknown. Thus, the QSAR approach saves resources and expedites the process of development of new molecules.