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

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 ( $$LogP$$ LogP ) 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 deliver...

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Bibliographic Details
Main Authors: David H. Kenney, Randy C. Paffenroth, Michael T. Timko, Andrew R. Teixeira
Format: Article
Language:English
Published: BMC 2023-01-01
Series:Journal of Cheminformatics
Subjects:
Molecular formula
Feature engineering
Model optimization
LogP
Online Access:https://doi.org/10.1186/s13321-022-00660-1

Internet

https://doi.org/10.1186/s13321-022-00660-1

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