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Aqueous Solubility

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

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.

Options

Solubility method
  • Intrinsic solubility: Calculates intrinsic solubility.
  • Solubility at pH: Calculates pH-dependent solubility.
  • Multiple solubility values at different pH: Calculates pH-dependent solubilities.
Quantitative solubility
The solubility at the given reference pH value are calculated.
Qualitative solubility category
The solubility category at the given reference pH value are calculated.
Structure column
The structure column.

Input Ports

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Input table that contains structure in Structure(Mrv, Sdf, Smiles, etc.) format.

Output Ports

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Output table that contains solubility.

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Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

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