Energy-entropy prediction of octanol-water logP of SAMPL7 N-acyl sulfonamide bioisosters.

ABSTRACT: Partition coefficients quantify a molecule's distribution between two immiscible liquid phases. While there are many methods to compute them, there is not yet a method based on the free energy of each system in terms of energy and entropy, where entropy depends on the probability distribution of all quantum states of the system. Here we test a method in this class called Energy Entropy Multiscale Cell Correlation (EE-MCC) for the calculation of octanol-water logP values for 22 N-acyl sulfonamides in the SAMPL7 Physical Properties Challenge (Statistical Assessment of the Modelling of Proteins and Ligands). EE-MCC logP values have a mean error of 1.8 logP units versus experiment and a standard error of the mean of 1.0 logP units for three separate calculations. These errors are primarily due

SUBMITTER: Falcioni F 

PROVIDER: S-EPMC8295089 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature