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20231222182348.0 |
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231222s2002 xx ||||| 00| ||eng c |
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|a pubmed24n0395.xml
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|a (DE-627)NLM11829170X
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|a (NLM)11948582
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|a DE-627
|b ger
|c DE-627
|e rakwb
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|a eng
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| 100 |
1 |
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|a Muñoz, J
|e verfasserin
|4 aut
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|a Hydrophobic similarity between molecules
|b a MST-based hydrophobic similarity index
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|c 2002
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|a Text
|b txt
|2 rdacontent
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|a ohne Hilfsmittel zu benutzen
|b n
|2 rdamedia
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|a Band
|b nc
|2 rdacarrier
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|a Date Completed 17.06.2002
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2002 Wiley Periodicals, Inc.
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|a A similarity index based on the hydrophilic/hydrophobic properties of molecules is presented. Such an index is defined based on the fractional partition of the free energy of solvation developed within the framework of the self-consistent reaction field MST model, which divides the free energy of solvation or the free energy of transfer into contributions assigned to the surface elements defining the solute/solvent interface. These surface contributions can be integrated to derive atomic or group contributions. The suitability of the index to compute the molecular similarity based on hydrophobic/hydrophilic properties is examined by considering their application in a variety of test systems, including structure-activity relationships, absorption properties, and molecular recognition. The similarity index is expected to be a very powerful tool in molecular similarity studies for compounds of chemical, biochemical, and pharmaceutical interest
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Guanidines
|2 NLM
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|a Histamine H2 Antagonists
|2 NLM
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| 650 |
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|a Solvents
|2 NLM
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|a Water
|2 NLM
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|a 059QF0KO0R
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|a DNA
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|a dicyandiamido
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| 700 |
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|a Barril, X
|e verfasserin
|4 aut
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|a Hernández, B
|e verfasserin
|4 aut
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|a Orozco, Modesto
|e verfasserin
|4 aut
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|a Luque, F Javier
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 23(2002), 5 vom: 15. Apr., Seite 554-63
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:23
|g year:2002
|g number:5
|g day:15
|g month:04
|g pages:554-63
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