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
Generaal De Wittelaan L11 A3
2800 Mechelen, Belgium
Cell: +32-473-868 758
This e-mail and its attachment(s) (if any) may contain confidential and/or proprietary information and is intended for its addressee(s) only. Any unauthorized use of the information contained herein (including, but not limited to, alteration, reproduction, communication, distribution or any other form of dissemination) is strictly prohibited. If you are not the intended addressee, please notify the originator promptly and delete this e-mail and its attachment(s) (if any) subsequently. Neither Galapagos nor any of its affiliates shall be liable for direct, special, indirect or consequential damages arising from alteration of the contents of this message (by a third party) or as a result of a virus being passed on.