TY  - DATA
AU  - Andrić, Filip
AU  - Héberger, Karoly
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3354
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Chromatography A
T1  - Supplementary data for article: Andrić, F.; Héberger, K. Chromatographic and Computational Assessment of Lipophilicity Using Sum of Ranking Differences and Generalized Pair-Correlation. Journal of Chromatography A 2015, 1380, 130–138. https://doi.org/10.1016/j.chroma.2014.12.073
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3354
ER  - 

@misc{
author = "Andrić, Filip and Héberger, Karoly",
year = "2015",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Chromatography A",
title = "Supplementary data for article: Andrić, F.; Héberger, K. Chromatographic and Computational Assessment of Lipophilicity Using Sum of Ranking Differences and Generalized Pair-Correlation. Journal of Chromatography A 2015, 1380, 130–138. https://doi.org/10.1016/j.chroma.2014.12.073",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3354"
}

Andrić, F.,& Héberger, K.. (2015). Supplementary data for article: Andrić, F.; Héberger, K. Chromatographic and Computational Assessment of Lipophilicity Using Sum of Ranking Differences and Generalized Pair-Correlation. Journal of Chromatography A 2015, 1380, 130–138. https://doi.org/10.1016/j.chroma.2014.12.073. in Journal of Chromatography A
Elsevier Science Bv, Amsterdam..
https://hdl.handle.net/21.15107/rcub_cherry_3354

Andrić F, Héberger K. Supplementary data for article: Andrić, F.; Héberger, K. Chromatographic and Computational Assessment of Lipophilicity Using Sum of Ranking Differences and Generalized Pair-Correlation. Journal of Chromatography A 2015, 1380, 130–138. https://doi.org/10.1016/j.chroma.2014.12.073. in Journal of Chromatography A. 2015;.
https://hdl.handle.net/21.15107/rcub_cherry_3354 .

Andrić, Filip, Héberger, Karoly, "Supplementary data for article: Andrić, F.; Héberger, K. Chromatographic and Computational Assessment of Lipophilicity Using Sum of Ranking Differences and Generalized Pair-Correlation. Journal of Chromatography A 2015, 1380, 130–138. https://doi.org/10.1016/j.chroma.2014.12.073" in Journal of Chromatography A (2015),
https://hdl.handle.net/21.15107/rcub_cherry_3354 .

TY  - JOUR
AU  - Andrić, Filip
AU  - Héberger, Karoly
PY  - 2015
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1650
AB  - Lipophilicity (logP) represents one of the most studied and most frequently used fundamental physicochemical properties. At present there are several possibilities for its quantitative expression and many of them stems from chromatographic experiments. Numerous attempts have been made to compare different computational methods, chromatographic methods vs. computational approaches, as well as chromatographic methods and direct shake-flask procedure without definite results or these findings are not accepted generally. In the present work numerous chromatographically derived lipophilicity measures in combination with diverse computational methods were ranked and clustered using the novel variable discrimination and ranking approaches based on the sum of ranking differences and the generalized pair correlation method. Available literature logP data measured on HILIC, and classical reversed-phase combining different classes of compounds have been compared with most frequently used multivariate data analysis techniques (principal component and hierarchical cluster analysis) as well as with the conclusions in the original sources. Chromatographic lipophilicity measures obtained under typical reversed-phase conditions outperform the majority of computationally estimated logPs. Oppositely, in the case of HILIC none of the many proposed chromatographic indices overcomes any of the computationally assessed logPs. Only two of them (logk(min) and k(mm)) may be selected as recommended chromatographic lipophilicity measures. Both ranking approaches, sum of ranking differences and generalized pair correlation method, although based on different backgrounds, provides highly similar variable ordering and grouping leading to the same conclusions.
PB  - Elsevier Science Bv, Amsterdam
T2  - Journal of Chromatography A
T1  - Chromatographic and computational assessment of lipophilicity using sum of ranking differences and generalized pair-correlation
VL  - 1380
SP  - 130
EP  - 138
DO  - 10.1016/j.chroma.2014.12.073
ER  - 

@article{
author = "Andrić, Filip and Héberger, Karoly",
year = "2015",
abstract = "Lipophilicity (logP) represents one of the most studied and most frequently used fundamental physicochemical properties. At present there are several possibilities for its quantitative expression and many of them stems from chromatographic experiments. Numerous attempts have been made to compare different computational methods, chromatographic methods vs. computational approaches, as well as chromatographic methods and direct shake-flask procedure without definite results or these findings are not accepted generally. In the present work numerous chromatographically derived lipophilicity measures in combination with diverse computational methods were ranked and clustered using the novel variable discrimination and ranking approaches based on the sum of ranking differences and the generalized pair correlation method. Available literature logP data measured on HILIC, and classical reversed-phase combining different classes of compounds have been compared with most frequently used multivariate data analysis techniques (principal component and hierarchical cluster analysis) as well as with the conclusions in the original sources. Chromatographic lipophilicity measures obtained under typical reversed-phase conditions outperform the majority of computationally estimated logPs. Oppositely, in the case of HILIC none of the many proposed chromatographic indices overcomes any of the computationally assessed logPs. Only two of them (logk(min) and k(mm)) may be selected as recommended chromatographic lipophilicity measures. Both ranking approaches, sum of ranking differences and generalized pair correlation method, although based on different backgrounds, provides highly similar variable ordering and grouping leading to the same conclusions.",
publisher = "Elsevier Science Bv, Amsterdam",
journal = "Journal of Chromatography A",
title = "Chromatographic and computational assessment of lipophilicity using sum of ranking differences and generalized pair-correlation",
volume = "1380",
pages = "130-138",
doi = "10.1016/j.chroma.2014.12.073"
}

Andrić, F.,& Héberger, K.. (2015). Chromatographic and computational assessment of lipophilicity using sum of ranking differences and generalized pair-correlation. in Journal of Chromatography A
Elsevier Science Bv, Amsterdam., 1380, 130-138.
https://doi.org/10.1016/j.chroma.2014.12.073

Andrić F, Héberger K. Chromatographic and computational assessment of lipophilicity using sum of ranking differences and generalized pair-correlation. in Journal of Chromatography A. 2015;1380:130-138.
doi:10.1016/j.chroma.2014.12.073 .

Andrić, Filip, Héberger, Karoly, "Chromatographic and computational assessment of lipophilicity using sum of ranking differences and generalized pair-correlation" in Journal of Chromatography A, 1380 (2015):130-138,
https://doi.org/10.1016/j.chroma.2014.12.073 . .