NodeAqueous Solubility

Manipulator

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.

Input Ports

  1. Port Type: Data
    Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

  1. Port Type: Data
    Output table that contains solubility.