Read-across model for the prediction of the water solubility property (LogS) of molecules based on their structural characteristics

Design a small molecule

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Enter SMILES seperated by newline

Upload an SDF file (.sdf)

Please select an sdf file

Model Description

Water solubility (S) is a measure of the amount of chemical substance that can dissolve in water at a specified temperature and pressure, to form a homogeneous solution. Within this web-tool, users can upload one or several compounds of interest and acquire a prediction of the log-transformed value of their solubility in water (logS). The platform provides three different options for inserting the required input to the model: 1. The user can draw the chemical structure of interest using the drawing tool, 2. The user can enter the SMILES notation of one or several compounds separated by newlines and, 3. The user can select and import a SDF file with several compounds.

*This work project has received funding from

European Union Horizon 2020 Programme (H2020) via Scenarios Green Deal project under grant agreement nº 101037509