Experimental lipophilicity for beyond Rule of 5 compounds

Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled w...
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Autor*in:	Giuseppe Ermondi [verfasserIn] Maura Vallaro [verfasserIn] Gilles Goetz [verfasserIn] Marina Shalaeva [verfasserIn] Giulia Caron [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2019

Schlagwörter:	BRlogP bRo5 lipophilicity

Übergeordnetes Werk:	In: Future Drug Discovery - Future Science Ltd, 2021, 1(2019), 1
Übergeordnetes Werk:	volume:1 ; year:2019 ; number:1

Links:	Link aufrufen Link aufrufen Link aufrufen Journal toc

DOI / URN:	10.4155/fdd-2019-0002

Katalog-ID:	DOAJ014760282

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520			\|a Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds.
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spelling	10.4155/fdd-2019-0002 doi (DE-627)DOAJ014760282 (DE-599)DOAJc01888def51a45e685e343dd0a3263c1 DE-627 ger DE-627 rakwb eng RS1-441 Giuseppe Ermondi verfasserin aut Experimental lipophilicity for beyond Rule of 5 compounds 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds. BRlogP bRo5 lipophilicity Pharmacy and materia medica Maura Vallaro verfasserin aut Gilles Goetz verfasserin aut Marina Shalaeva verfasserin aut Giulia Caron verfasserin aut In Future Drug Discovery Future Science Ltd, 2021 1(2019), 1 (DE-627)1760793973 26313316 nnns volume:1 year:2019 number:1 https://doi.org/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/article/c01888def51a45e685e343dd0a3263c1 kostenfrei https://www.future-science.com/doi/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/toc/2631-3316 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2019 1
allfields_unstemmed	10.4155/fdd-2019-0002 doi (DE-627)DOAJ014760282 (DE-599)DOAJc01888def51a45e685e343dd0a3263c1 DE-627 ger DE-627 rakwb eng RS1-441 Giuseppe Ermondi verfasserin aut Experimental lipophilicity for beyond Rule of 5 compounds 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds. BRlogP bRo5 lipophilicity Pharmacy and materia medica Maura Vallaro verfasserin aut Gilles Goetz verfasserin aut Marina Shalaeva verfasserin aut Giulia Caron verfasserin aut In Future Drug Discovery Future Science Ltd, 2021 1(2019), 1 (DE-627)1760793973 26313316 nnns volume:1 year:2019 number:1 https://doi.org/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/article/c01888def51a45e685e343dd0a3263c1 kostenfrei https://www.future-science.com/doi/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/toc/2631-3316 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2019 1
allfieldsGer	10.4155/fdd-2019-0002 doi (DE-627)DOAJ014760282 (DE-599)DOAJc01888def51a45e685e343dd0a3263c1 DE-627 ger DE-627 rakwb eng RS1-441 Giuseppe Ermondi verfasserin aut Experimental lipophilicity for beyond Rule of 5 compounds 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds. BRlogP bRo5 lipophilicity Pharmacy and materia medica Maura Vallaro verfasserin aut Gilles Goetz verfasserin aut Marina Shalaeva verfasserin aut Giulia Caron verfasserin aut In Future Drug Discovery Future Science Ltd, 2021 1(2019), 1 (DE-627)1760793973 26313316 nnns volume:1 year:2019 number:1 https://doi.org/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/article/c01888def51a45e685e343dd0a3263c1 kostenfrei https://www.future-science.com/doi/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/toc/2631-3316 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2019 1
allfieldsSound	10.4155/fdd-2019-0002 doi (DE-627)DOAJ014760282 (DE-599)DOAJc01888def51a45e685e343dd0a3263c1 DE-627 ger DE-627 rakwb eng RS1-441 Giuseppe Ermondi verfasserin aut Experimental lipophilicity for beyond Rule of 5 compounds 2019 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds. BRlogP bRo5 lipophilicity Pharmacy and materia medica Maura Vallaro verfasserin aut Gilles Goetz verfasserin aut Marina Shalaeva verfasserin aut Giulia Caron verfasserin aut In Future Drug Discovery Future Science Ltd, 2021 1(2019), 1 (DE-627)1760793973 26313316 nnns volume:1 year:2019 number:1 https://doi.org/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/article/c01888def51a45e685e343dd0a3263c1 kostenfrei https://www.future-science.com/doi/10.4155/fdd-2019-0002 kostenfrei https://doaj.org/toc/2631-3316 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_95 GBV_ILN_105 GBV_ILN_110 GBV_ILN_151 GBV_ILN_161 GBV_ILN_170 GBV_ILN_206 GBV_ILN_213 GBV_ILN_230 GBV_ILN_285 GBV_ILN_293 GBV_ILN_602 GBV_ILN_2014 GBV_ILN_4012 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4249 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4338 GBV_ILN_4367 GBV_ILN_4700 AR 1 2019 1
language	English
source	In Future Drug Discovery 1(2019), 1 volume:1 year:2019 number:1
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topic_facet	BRlogP bRo5 lipophilicity Pharmacy and materia medica
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container_title	Future Drug Discovery
authorswithroles_txt_mv	Giuseppe Ermondi @@aut@@ Maura Vallaro @@aut@@ Gilles Goetz @@aut@@ Marina Shalaeva @@aut@@ Giulia Caron @@aut@@
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callnumber-first	R - Medicine
author	Giuseppe Ermondi
spellingShingle	Giuseppe Ermondi misc RS1-441 misc BRlogP misc bRo5 misc lipophilicity misc Pharmacy and materia medica Experimental lipophilicity for beyond Rule of 5 compounds
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topic_title	RS1-441 Experimental lipophilicity for beyond Rule of 5 compounds BRlogP bRo5 lipophilicity
topic	misc RS1-441 misc BRlogP misc bRo5 misc lipophilicity misc Pharmacy and materia medica
topic_unstemmed	misc RS1-441 misc BRlogP misc bRo5 misc lipophilicity misc Pharmacy and materia medica
topic_browse	misc RS1-441 misc BRlogP misc bRo5 misc lipophilicity misc Pharmacy and materia medica
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title	Experimental lipophilicity for beyond Rule of 5 compounds
ctrlnum	(DE-627)DOAJ014760282 (DE-599)DOAJc01888def51a45e685e343dd0a3263c1
title_full	Experimental lipophilicity for beyond Rule of 5 compounds
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author_browse	Giuseppe Ermondi Maura Vallaro Gilles Goetz Marina Shalaeva Giulia Caron
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author-letter	Giuseppe Ermondi
doi_str_mv	10.4155/fdd-2019-0002
author2-role	verfasserin
title_sort	experimental lipophilicity for beyond rule of 5 compounds
callnumber	RS1-441
title_auth	Experimental lipophilicity for beyond Rule of 5 compounds
abstract	Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds.
abstractGer	Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds.
abstract_unstemmed	Aim: To set up a chromatographic strategy for the determination of log P for beyond Rule of 5 (bRo5) drugs. Materials & methods: Capacity factors measured by reverse phase-HPLC. Balance of intermolecular interactions governing systems assessed by partial least squares regression (PLSR) coupled with block relevance anaysis (PLSR-BR) and multiblock PLSR (MBPLSR). Determination of virtual log P obtained through conformational sampling. Results: log k′60 is highly correlated with log P for a dataset of 36 Ro5 compliant compounds (R2 = 0.93, Q2 = 0.90). We refer to the value generated via this method as BRlogP. The balance of intermolecular forces controlling BRlogP and log P are very similar. The ElogPs measured for the bRo5 dataset are significantly higher than corresponding BRlogP. Conclusion: The combination of BRlogP and ElogP provides an experimental lipophilicity range for bRo5 compounds.
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title_short	Experimental lipophilicity for beyond Rule of 5 compounds
url	https://doi.org/10.4155/fdd-2019-0002 https://doaj.org/article/c01888def51a45e685e343dd0a3263c1 https://www.future-science.com/doi/10.4155/fdd-2019-0002 https://doaj.org/toc/2631-3316
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author2	Maura Vallaro Gilles Goetz Marina Shalaeva Giulia Caron
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up_date	2024-07-04T00:23:01.183Z
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Experimental lipophilicity for beyond Rule of 5 compounds

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Zugang & Verfügbarkeit

Vorhandene Bände

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