Dimensionally reduced machine learning model for predicting single component octanol-water partition coefficients.

ABSTRACT: MF-LOGP, a new method for determining a single component octanol-water partition coefficients ([Formula: see text]) is presented which uses molecular formula as the only input. Octanol-water partition coefficients are useful in many applications, ranging from environmental fate and drug delivery. Currently, partition coefficients are either experimentally measured or predicted as a function of structural fragments, topological descriptors, or thermodynamic properties known or calculated from precise molecular structures. The MF-LOGP method presented here differs from classical methods as it does not require any structural information and uses molecular formula as the sole model input. MF-LOGP is therefore useful for situations in which the structure is unknown or where the use of a low dim

SUBMITTER: Kenney DH 

PROVIDER: S-EPMC9854055 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature