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, F. Javier Luque
Abstract
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.
Topics & Concepts
SolvationToluenePartition coefficientPartition (number theory)ThermodynamicsStatistical physicsArtificial intelligenceChemistryComputer sciencePhysicsMathematicsChromatographySolventOrganic chemistryCombinatoricsComputational Drug Discovery MethodsAnalytical Chemistry and ChromatographyChemical and Physical Properties in Aqueous Solutions