Absolv Equations - Revision history

Kirilas at 09:02, 8 August 2018

2018-08-08T09:02:24Z

← Older revision		Revision as of 09:02, 8 August 2018
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	Solvation parameters/hydrogen bonding potential are essential characteristics of solutes that are key determinants of many biological properties. In certain cases a simple model relating the property of interest to solvation descriptors (Abraham type equation) may suffice for a quick estimate of the behavior of new compounds in the relevant system.<br>		Solvation parameters/hydrogen bonding potential are essential characteristics of solutes that are key determinants of many biological properties. In certain cases a simple model relating the property of interest to solvation descriptors (Abraham type equation) may suffice for a quick estimate of the behavior of new compounds in the relevant system.<br>
	The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. Absolv Equations panel enables the user to calculate various solvent-solvent or gas-solvent partition coefficients from more than ~~100~~ predefined Abraham type equations may be calculated. Alternatively, any custom equations using predicted Abraham solvation parameters of a solute may be entered.		The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. Absolv Equations panel enables the user to calculate various solvent-solvent or gas-solvent partition coefficients from more than 250 predefined Abraham type equations may be calculated. Alternatively, any custom equations using predicted Abraham solvation parameters of a solute may be entered.
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Kirilas at 09:56, 15 June 2017

2017-06-15T09:56:17Z

← Older revision		Revision as of 09:56, 15 June 2017
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	<div class="mw-collapsible ~~mw-collapsed~~">		<div class="mw-collapsible">

	==Technical information==		==Technical information==

Kirilas: /* Reference database */

2016-06-07T10:00:33Z

Reference database

← Older revision		Revision as of 10:00, 7 June 2016
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	===Reference database===		===Reference database===
	<br />		<br />
	Absolv DB contains a browsable dataset consisting of ~~5004~~ compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:		Absolv DB contains a browsable dataset consisting of 7885 compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.

Kirilas: /* Technical information */

2013-01-31T10:37:17Z

Technical information

← Older revision		Revision as of 10:37, 31 January 2013
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	General LFER equation relating solute properties (SP) to solvation parameters:		General LFER equation relating solute properties (SP) to solvation parameters:
	:SP = i + a·A + b·B (Bo) + e·E + s·S + v·V (l·L)		:SP = i + a·A + b·B (Bo) + e·E + s·S + v·V (l·L)
	The major difference between the equations for ~~estiamting~~ water/solvent and gas/solvent partitioning coefficients is the choice of the parameter characterizing dispersion interactions and cavity effect. For the former group of properties McGowan characteristic volume (V) is used for this purpose, while for the latter group it is replaced by hexadecane/gaseous phase partitioning coefficient L.		The major difference between the equations for estimating water/solvent and gas/solvent partitioning coefficients is the choice of the parameter characterizing dispersion interactions and cavity effect. For the former group of properties McGowan characteristic volume (V) is used for this purpose, while for the latter group it is replaced by hexadecane/gaseous phase partitioning coefficient L.
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Kirilas: /* Calculated quantitative parameters */

2013-01-31T10:35:57Z

Calculated quantitative parameters

← Older revision		Revision as of 10:35, 31 January 2013
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	===Calculated quantitative parameters===		===Calculated quantitative parameters===
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	~~Equations~~ used to calculate:		Absolv equations are commonly used to calculate the following groups of properties:
	* Water-solvent partitions		* Water-solvent partitions
	* Gas-solvent partitions		* Gas-solvent partitions
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	General LFER equation relating solute properties (SP) to solvation parameters:		General LFER equation relating solute properties (SP) to solvation parameters:
	:SP = i + a·A + b·B (Bo) + e·E + s·S + v·V (l·L)		:SP = i + a·A + b·B (Bo) + e·E + s·S + v·V (l·L)
			The major difference between the equations for estiamting water/solvent and gas/solvent partitioning coefficients is the choice of the parameter characterizing dispersion interactions and cavity effect. For the former group of properties McGowan characteristic volume (V) is used for this purpose, while for the latter group it is replaced by hexadecane/gaseous phase partitioning coefficient L.
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Kirilas: /* Reference database */

2013-01-31T10:29:32Z

Reference database

← Older revision		Revision as of 10:29, 31 January 2013
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	===Reference database===		===Reference database===
	<br />		<br />
	Absolv DB contains a browsable dataset ~~of human intestinal absorption & bioavailability. The database consists~~ of 5004 compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:		Absolv DB contains a browsable dataset consisting of 5004 compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.

Kristina at 13:52, 19 October 2012

2012-10-19T13:52:11Z

← Older revision		Revision as of 13:52, 19 October 2012
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	[[Image:Edit_Equation.png\|center]]		[[Image:Edit_Equation.png\|center]]
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			<ol style="list-style-type:lower-latin">
	# Enter the name of the equation		<li> Enter the name of the equation</li>
	# Enter the value of the intercept		<li> Enter the value of the intercept</li>
	# Enter a coefficient of the corresponding solute property in the formula		<li> Enter a coefficient of the corresponding solute property in the formula</li>
	# Choose between the available H-Bonding basicity parameters (B or Bo)		<li> Choose between the available H-Bonding basicity parameters (B or Bo)</li>
	# Select the appropriate cavity effect and dispersion interactions descriptor (L or V)		<li> Select the appropriate cavity effect and dispersion interactions descriptor (L or V)</li>
	# Select the category of the equation from the drop-down list or enter a name of the new one		<li> Select the category of the equation from the drop-down list or enter a name of the new one</li>
	# Enter comment		<li> Enter comment</li>
	# Enter a literature reference		<li> Enter a literature reference</li>
			</ol>
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Kristina: /* Reference database */

2012-06-08T08:19:08Z

Reference database

← Older revision		Revision as of 08:19, 8 June 2012
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	===Reference database===		===Reference database===
	<br />		<br />
	Absolv DB ~~module~~ contains a browsable dataset of human intestinal absorption & bioavailability. The database consists of 5004 compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:		Absolv DB contains a browsable dataset of human intestinal absorption & bioavailability. The database consists of 5004 compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.
	* Abraham, M. H., Whiting, G. S., Doherty, R. M., and Shuely, W. J., ''J. Chromatogr.'', '''1991''' (587), 213-228.		* Abraham, M. H., Whiting, G. S., Doherty, R. M., and Shuely, W. J., ''J. Chromatogr.'', '''1991''' (587), 213-228.
	Absolv DB module provides powerful searching and filtering capabilities, enabling the user to search compounds by name, by structural similarity, as well as limit the output to molecules possessing parameter values in the specified range or described in a particular publication.<br />		<br />
	</div>		</div>
	</div>		</div>

Kristina: /* Reference database */

2012-05-29T13:05:00Z

Reference database

← Older revision		Revision as of 13:05, 29 May 2012
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	===Reference database===		===Reference database===
	<br />		<br />
	~~Absolv\~~Absolv DB module contains a browsable ~~database~~ of human intestinal absorption & bioavailability. The database consists of 5004 compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:		Absolv DB module contains a browsable dataset of human intestinal absorption & bioavailability. The database consists of 5004 compounds with experimental values of solvation parameters determined by Prof. M. H. Abraham and coworkers. The main literature references where the values comprising the Absolv DB were presented include:
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Duce, P. P., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1989''', 699.
	* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.		* Abraham, M. H., Grellier, P. L., Prior, D. V., Morris, J. J., and Taylor, P. J., ''J. Chem. Soc. Perkin Trans 2'', '''1990''', 521.

Kristina: /* Equation Manager */

2012-05-03T13:52:42Z

Equation Manager

← Older revision		Revision as of 13:52, 3 May 2012
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			After the '''Edit...''' (3) or '''New...''' (4) button is clicked, the '''Edit Equation''' window appears:
	[[Image:Edit_Equation.png\|center]]		[[Image:Edit_Equation.png\|center]]
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	Newly entered equations appear under the corresponding category in the Equation Manager and Equations pane:		Newly entered equations appear under the corresponding category in the '''Equation Manager''' and '''Equations''' pane:
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