Prediction of the n-Octanol/Water Partition Coefficients in the SAMPL6 Challenge from MST Continuum Solvation Calculations

This presentation was given at the D3R/SAMPL Workshop 2019 in San Diego, CA on August 22nd, 2019. It deals with of the main results of the IEFPCM/MST continuum solvation model used for the blind prediction of n-octanol/water partition of a set of of 11 kinase inhibitor fragment-like small molecules within the SAMPL6 Part II Partition Coefficient Challenge (submission ID “kivfu”)