Por favor, use este identificador para citar o enlazar este documento: https://hdl.handle.net/2445/179838
Título: Prediction of n-octanol/water partition coefficients and acidity constants (pKa) in the SAMPL7 blind challenge with the IEFPCM-MST model
Autor: Viayna Gaza, Antonio
Pinheiro, Silvana de Souza
Curutchet Barat, Carles E.
Luque Garriga, F. Xavier
Zamora Ramírez, William J.
Materia: Solvatació
Bioquímica
Farmacologia
Solvation
Biochemistry
Pharmacology
Fecha de publicación: 10-jul-2021
Publicado por: Springer Verlag
Resumen: 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 pKa 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 pKa values was 1.32 log units, obtaining the second best-ranked submission. Though this highlights the reliability of the IEFPCM/MST model for predicting the partitioning and the acid dissociation constant of drug-like compounds compound, the results are discussed to identify potential weaknesses and improve the performance of the method.
Nota: Versió postprint del document publicat a: https://doi.org/10.1007/s10822-021-00394-6
Es parte de: Journal of Computer-Aided Molecular Design, 2021, vol. 35, p. 803-811
URI: https://hdl.handle.net/2445/179838
Recurso relacionado: https://doi.org/10.1007/s10822-021-00394-6
ISSN: 0920-654X
Aparece en las colecciones:Articles publicats en revistes (Farmàcia, Tecnologia Farmacèutica i Fisicoquímica)

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