Prediction of toluene/water partition coefficients in the SAMPL9 blind challenge: assessment of machine learning and IEF-PCM/MST continuum solvation models
William J. Zamora, Antonio Viayna, Silvana Pinheiro, Carles Curutchet, Laia Bisbal, Rebeca Ruiz, Clara Ràfols, Francisco Javier Luque · Physical Chemistry Chemical Physics · 2023
In recent years the use of partition systems other than the widely used biphasic n -octanol/water has received increased attention to gain insight into the molecular features that dictate the lipophilicity of compounds.