Prediction of n-octanol/water partition coefficients and acidity constants (pK_a) in the SAMPL7 blind challenge with the IEFPCM-MST model.

ABSTRACT: Within the scope of SAMPL7 challenge for predicting physical properties, the Integral Equation Formalism of the Miertus-Scrocco-Tomasi (IEFPCM/MST) continuum solvation model has been used for the blind prediction of n-octanol/water partition coefficients and acidity constants of a set of 22 and 20 sulfonamide-containing compounds, respectively. The log P and pK_a were computed using the B3LPYP/6-31G(d) parametrized version of the IEFPCM/MST model. The performance of our method for partition coefficients yielded a root-mean square error of 1.03 (log P units), placing this method among the most accurate theoretical approaches in the comparison with both globally (rank 8th) and physical (rank 2nd) methods. On the other hand, the deviation between predicted and experimental pK_a<

SUBMITTER: Viayna A 

PROVIDER: S-EPMC8295120 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature