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J Control Release. 2012 Jun 10;160(2):147-57. doi: 10.1016/j.jconrel.2011.11.029. Epub 2011 Dec 1.

Quantitative structure-property relationship modeling of remote liposome loading of drugs.

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  • 1Department of Biochemistry, IMRIC, The Hebrew University-Hadassah Medical School Jerusalem, Israel.


Remote loading of liposomes by trans-membrane gradients is used to achieve therapeutically efficacious intra-liposome concentrations of drugs. We have developed Quantitative Structure Property Relationship (QSPR) models of remote liposome loading for a data set including 60 drugs studied in 366 loading experiments internally or elsewhere. Both experimental conditions and computed chemical descriptors were employed as independent variables to predict the initial drug/lipid ratio (D/L) required to achieve high loading efficiency. Both binary (to distinguish high vs. low initial D/L) and continuous (to predict real D/L values) models were generated using advanced machine learning approaches and 5-fold external validation. The external prediction accuracy for binary models was as high as 91-96%; for continuous models the mean coefficient R(2) for regression between predicted versus observed values was 0.76-0.79. We conclude that QSPR models can be used to identify candidate drugs expected to have high remote loading capacity while simultaneously optimizing the design of formulation experiments.

Copyright © 2011 Elsevier B.V. All rights reserved.

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