Predicts pH-dependent aqueous solubility of druglike molecules. pHSol is based on artificial neural networks trained on a druglike PHYSPROP subset of 4548 compounds. It uses significantly fewer descriptors compared to other models. The tool can be used for evaluating existing commercial and in-house libraries. It can also compose new libraries of a desired solubility distribution at specific pH levels.
Center for Biological Sequence Analysis, BioCentrum, Technical University of Denmark, Lyngby, Denmark; Department of Medicinal Chemistry, The Danish University of Pharmaceutical Sciences, Universitetsparken 2, Copenhagen, Denmark
pHSol funding source(s)
Supported by a grant from the Program Commission on Nanoscience, Biotechnology and IT (NABITT), and the Danish Research Council for Technology and Production Sciences.