Testing free energy of hydration features via Jazzy for solubility prediction.
T his is a first of the “lets-test-this” posts: Google Colab notebook is here . TLDR : Jazzy features does not have positive impact on solubility prediction. Intro: hydrogen bonds drive all kind of interactions, and no doubt are important for drug design process. A nice package from AstraZeneca was published recently that predict of hydrogen-bond strengths and free energies of hydration of small molecules. It looks like that the main application of Jazzy is for local settings – protein-ligand strength estimation, SAR studies, but my interest was to test it on compound solubility prediction. Goal : testing if free energy of hydration (without free parameters) from Jazzy has an impact on prediction of compound solubility. Setup: Data was taken from SolCuration, that's a derivate from Meng et al paper (AqSol) + additional curated datasets. In case of duplicated measurements, a median was taken and compounds with SD > 0.5 were removed (~1500 drop). Three types of descriptor