CCL: Software to predict thermodynamic solubility at a given pH

Hello colleagues,


I know ACDlabs has software to predict thermodynamic solubility at a given pH (NOT intrinsic solubility). Maybe ChemDBSoft and SPARC have that, too? I am trying to find study reports (preferably independent, peer-reviewed publications) on the quality of the ACDlabs' model and ideally a comparison with other tools.


On our limited in-house dataset, ACDlabs works very well (pH3) and fairly decently (pH7.4), but I would like to know how it performs on a larger dataset.






Pieter Stouten, PhD

Sr. Research Fellow Hit Finding

Galapagos NV

Generaal De Wittelaan L11 A3

2800 Mechelen, Belgium

Cell: +32-473-868 758


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