Absolv - Revision history

Kirilas at 09:56, 15 June 2017

2017-06-15T09:56:04Z

← Older revision		Revision as of 09:56, 15 June 2017
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	<br />		<br />

	<div class="mw-collapsible ~~mw-collapsed~~">		<div class="mw-collapsible">
	==Technical information==		==Technical information==
	<br />		<br />

Kirilas: /* Reference database */

2016-05-03T09:45:17Z

Reference database

← Older revision		Revision as of 09:45, 3 May 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 */

2013-01-31T10:28:51Z

Technical information

← Older revision		Revision as of 10:28, 31 January 2013
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	===Calculated quantitative parameters===		===Calculated quantitative parameters===
	<br />		<br />
	~~Parameters calculated by~~ Absolv module ~~represent~~ the following ~~properties~~ of a solute:		Absolv module calculates the following list of solute properties, commonly known as Abraham Solvation parameters:
	* H-Bonding acidity - α<sub>2</sub><sup>''H''</sup> (A)		* Overall solute H-Bonding acidity - α<sub>2</sub><sup>''H''</sup> (A)
	* H-Bonding basicity - β<sub>2</sub><sup>''H''</sup> (B) and β<sub>2</sub><sup>''O''</sup> (Bo)		* Overall solute H-Bonding basicity - β<sub>2</sub><sup>''H''</sup> (B) and β<sub>2</sub><sup>''O''</sup> (Bo)
	* Partitioning coefficient between gaseous phase and hexadecane - log ''L''<sup>16</sup> (L)		* Partitioning coefficient between gaseous phase and hexadecane - log ''L''<sup>16</sup> (L)
	* Polarity / polarizability - π<sub>2</sub><sup>''H''</sup> (S)		* Polarity / polarizability - π<sub>2</sub><sup>''H''</sup> (S)
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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: /* Reference database */

2012-06-08T08:17:23Z

Reference database

← Older revision		Revision as of 08:17, 8 June 2012
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	* 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>

Kirilas: /* Features */

2012-06-04T14:35:57Z

Features

← Older revision		Revision as of 14:35, 4 June 2012
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	===Features===		===Features===

	* Calculates the following properties of a solute: A, B, Bo, E, A, L, and V.		* Calculates the following properties of a solute: A, B, Bo, E, S, L, and V.
	* Visualizes the contributions of each atom in the structure to the currently selected Abraham parameter in terms of color intensity of highlighted atoms.		* Visualizes the contributions of each atom in the structure to the currently selected Abraham parameter in terms of color intensity of highlighted atoms.
	* Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.<br />		* Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.<br />

Kristina: /* Reference database */

2012-05-29T13:04:09Z

Reference database

← Older revision		Revision as of 13:04, 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 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: /* Overview */

2012-05-04T06:52:12Z

Overview

← Older revision		Revision as of 06:52, 4 May 2012
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	==Overview==		==Overview==

			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.
	The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. It is used for calculating various solvation-associated properties from Abraham type equations and predicting Abraham solvation parameters necessary for those calculations. These and various other useful features of this module are all wrapped up in a straightforward ACD/Percepta style interface.<br />		The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. It is used for calculating various solvation-associated properties from Abraham type equations and predicting Abraham solvation parameters necessary for those calculations. These and various other useful features of this module are all wrapped up in a straightforward ACD/Percepta style interface.<br />
	<br />		<br />

Kristina at 12:58, 3 May 2012

2012-05-03T12:58:40Z

← Older revision		Revision as of 12:58, 3 May 2012
Line 1:		Line 1:
	==Overview==		==Overview==

	The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. It is used for calculating various solvation-associated properties from Abraham type equations and predicting Abraham solvation parameters necessary for those calculations. These and various other useful features of this module are all wrapped up in a straightforward ~~ADME Suite~~ style interface.		The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. It is used for calculating various solvation-associated properties from Abraham type equations and predicting Abraham solvation parameters necessary for those calculations. These and various other useful features of this module are all wrapped up in a straightforward ACD/Percepta style interface.<br />
			<br />

	===Features===		===Features===

	* Calculates the following properties of a solute: A, B, Bo, E, A, L, and V.		* Calculates the following properties of a solute: A, B, Bo, E, A, L, and V.
	* Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.		* Visualizes the contributions of each atom in the structure to the currently selected Abraham parameter in terms of color intensity of highlighted atoms.
	* Visualizes the contributions of each atom in the structure to the currently selected Abraham parameter in terms of color intensity of highlighted atoms.<br />		* Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.<br />
			<br />

	==Module interface==		==Module interface==
			<br />

	[[Image:Absolv_Screenshot.png\|center]]		[[Image:Absolv_Screenshot.png\|center]]
			<br />

	# Contributions of each atom to the currently selected Abraham parameter are color-mapped onto the structure, with intensity of the color indicating the degree of contribution of each atom or substructure to the selected parameter		# Contributions of each atom to the currently selected Abraham parameter are color-mapped onto the structure, with intensity of the color indicating the degree of contribution of each atom or substructure to the selected parameter
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	# Up to 5 most similar structures from the training set with experimental values		# Up to 5 most similar structures from the training set with experimental values
	<br />		<br />
			<br />

	<div class="mw-collapsible mw-collapsed">		<div class="mw-collapsible mw-collapsed">
	==Technical information==		==Technical information==
			<br />

	<div class="mw-collapsible-content">		<div class="mw-collapsible-content">
	===Calculated quantitative parameters===		===Calculated quantitative parameters===
			<br />
	Parameters calculated by Absolv module represent the following properties of a solute:		Parameters calculated by Absolv module represent the following properties of a solute:
	* H-Bonding acidity - α<sub>2</sub><sup>''H''</sup> (A)		* H-Bonding acidity - α<sub>2</sub><sup>''H''</sup> (A)
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	* Excessive molar refraction - ''R''<sub>2</sub> (E)		* Excessive molar refraction - ''R''<sub>2</sub> (E)
	* McGowan characteristic volume - ''V<sub>x</sub>'' (V)		* McGowan characteristic volume - ''V<sub>x</sub>'' (V)
			<br />

	===Reference database===		===Reference database===
			<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\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:
	* 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.

Kristina: /* Features */

2012-05-03T12:55:40Z

Features

← Older revision		Revision as of 12:55, 3 May 2012
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	* Calculates the following properties of a solute: A, B, Bo, E, A, L, and V.		* Calculates the following properties of a solute: A, B, Bo, E, A, L, and V.
	* Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.		* Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.
	* Visualizes the contributions of each atom in the structure to the currently selected Abraham parameter in terms of color intensity of highlighted atoms.		* Visualizes the contributions of each atom in the structure to the currently selected Abraham parameter in terms of color intensity of highlighted atoms.<br />
	* 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.
	* Provides access to Absolv DB – a fully browsable and searchable database containing experimental data that was used for development of predictive models together with corresponding literature references.
	* All predictive algorithms available in the single molecule mode (including a set of solvation parameters and a set of Abraham type equations using these parameters as inputs) are also available in batch mode, enabling automatic calculations for large compounds libraries, processing thousands of molecules per minute without any user intervention.

	==Module interface==		==Module interface==

Kristina: Created page with "==Overview== The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. It is used for calculating various solvation-associated properti..."

2012-05-03T11:50:11Z

Created page with "==Overview== The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. It is used for calculating various solvation-associated properti..."

New page

==Overview==

The Absolv module is a product of cooperation between Pharma Algorithms and Prof. M. H. Abraham. It is used for calculating various solvation-associated properties from Abraham type equations and predicting Abraham solvation parameters necessary for those calculations. These and various other useful features of this module are all wrapped up in a straightforward ADME Suite style interface.

===Features===
* Calculates the following properties of a solute: A, B, Bo, E, A, L, and V.
* Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.
* Visualizes the contributions of each atom in the structure to the currently selected Abraham parameter in terms of color intensity of highlighted atoms.
* 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.
* Provides access to Absolv DB – a fully browsable and searchable database containing experimental data that was used for development of predictive models together with corresponding literature references.
* All predictive algorithms available in the single molecule mode (including a set of solvation parameters and a set of Abraham type equations using these parameters as inputs) are also available in batch mode, enabling automatic calculations for large compounds libraries, processing thousands of molecules per minute without any user intervention.

==Module interface==

[[Image:Absolv_Screenshot.png|center]]

# Contributions of each atom to the currently selected Abraham parameter are color-mapped onto the structure, with intensity of the color indicating the degree of contribution of each atom or substructure to the selected parameter
# Calculated Abraham solvation parameters for a solute
# Up to 5 most similar structures from the training set with experimental values
 
<div class="mw-collapsible mw-collapsed">
==Technical information==

<div class="mw-collapsible-content">
===Calculated quantitative parameters===
Parameters calculated by Absolv module represent the following properties of a solute:
* H-Bonding acidity - α2''H'' (A)
* H-Bonding basicity - β2''H'' (B) and β2''O'' (Bo)
* Partitioning coefficient between gaseous phase and hexadecane - log ''L''16 (L)
* Polarity / polarizability - π2''H'' (S)
* Excessive molar refraction - ''R''2 (E)
* McGowan characteristic volume - ''Vx'' (V)

===Reference database===
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:
* 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., 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. 
</div>
</div>