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

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 s...

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Detalles Bibliográficos
Autores principales: Viayna, Antonio, Pinheiro, Silvana, Curutchet, Carles, Luque, F. Javier, Zamora, William J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8295120/
https://www.ncbi.nlm.nih.gov/pubmed/34244905
http://dx.doi.org/10.1007/s10822-021-00394-6

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8295120/
https://www.ncbi.nlm.nih.gov/pubmed/34244905
http://dx.doi.org/10.1007/s10822-021-00394-6

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