Aqueous Solubility

Aqueous solubility is one of the most important physico-chemical properties in modern drug discovery. It has impact on ADME-related properties like drug uptake, distribution and even oral bioavailability. Solubility can also be a relevant descriptor for property-based computational screening methods in the drug discovery process. Hence there is a significant interest in fast, reliable, structure-based methods for predicting aqueous solubility of promising drug candidates. Predicting solubility of drug molecules is not a trivial computational task. The used model has to somehow calculate the intrinsic solubility for the compound, which is a crucial solubility parameter. ChemAxon's Solubility Predictor is able to calculate the intrinsic aqueous solubility. The prediction uses a fragment-based method that identifies different structural fragments in the molecule and calculates their solubility contribution. The implementation is based on the article of Hou et al.