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Fig. 5 Predicted vs. measured solubility values for the randomly selected test-set coloured by AE.
We used open data from ChEMBL and a public dataset of measured solubility values to train QSAR models using SVM.
In addition to the measured solubility values outlined above, we collected solubility values from the literature [20-24] [20-24]tition coefficients from Bio-Loom [25].
These replacement suggestions do not seem unreasonable chemically and several examples can be explicitly verified by comparing actual measured solubility values [34].
The measured solubility values presented here are from the Open Notebook Science Challenge [18], an Open Science project to collect and measure the solubility of organic compounds in organic solvents, ran by Jean-Claude Bradley, and sponsored by the Royal Society of Chemistry, Sigma Aldrich, Submeta, and Nature.
The measured solubility values are reported to be 0.182 M and 0.005 M for methanol and propylene glycol respectively [34], whereas the predicted solubilities are 0.174 M for methanol and 0.232 M for propylene glycol based upon the Abraham descriptors: E = 0.292, S = 1.511, A = 0.000, B = 0.456, V = 1.060 [35].
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We established decision rules for determining solubility classes using measured log solubility in molar units (MLogSM) or measured solubility (MSol) in mg/ml units.
High correlation between the measured solubility and the theoretical solubility estimated with the model (r2 > 0.98).
Our measured solubility isotherms for gypsum are generally in good agreement with the literature solubility data.
The measured equilibrium solubility values are comparable with literature values for simulated fasted and fed intestinal fluids as well as human fasted and fed intestinal fluids.
The measured solubilities were tested against empirical and theoretical models.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com