Toni, William and Javier are in the press!

Antonio Viayna, William J. Zamora and F. Javier Luque have recently participated recently in the article entitled "Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model" in the Journal of Computer-Aided Molecular Design. A collaboration also involving Prof. Carles Curutchet from Universitat de Barcelona (UB) and Dr. Silvana Pinheiro, from Federal University of Pará.

In the context of the SAMPL7 Physical Properties Challenge, the Integral Equation Formalism of the Miertus-Scrocco-Tomasi (IEFPCM/MST) continuum solvation model was used for the blind prediction of n-octanol/water partition coefficients and acidity constants of a set of 22 sulfonamide-containing compounds. 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_avalues was 1.32 log units, obtaining the second best-ranked submission.