Acep$K_{\mathrm{a}}$: Thermodynamics-Informed p$K_{\mathrm{a}}$ Prediction and Protonation-State Generation in PlayMolecule AI

Francesco Pesce, Stephen Farr, Gianni de Fabritiis

The acid dissociation constants (p$K_{\mathrm{a}}$) and the protonation states that they determine govern solubility, permeability, and protein--ligand binding, making their accurate pr…