Absolv: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
|||
| 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 | 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. | ||
* 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 | ||
| Line 16: | Line 21: | ||
# 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) | ||
| Line 28: | Line 37: | ||
* 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. | ||
Revision as of 12:58, 3 May 2012
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 ACD/Percepta style interface.
Features
- Calculates the following properties of a solute: A, B, Bo, E, A, 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.
- Lists up to 5 most similar structures from the Absolv database along with their experimental values of Abraham parameters and literature references.
Module interface
- 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
Technical information
Calculated quantitative parameters
Parameters calculated by Absolv module represent the following properties of a solute:
- H-Bonding acidity - α2H (A)
- H-Bonding basicity - β2H (B) and β2O (Bo)
- Partitioning coefficient between gaseous phase and hexadecane - log L16 (L)
- Polarity / polarizability - π2H (S)
- Excessive molar refraction - R2 (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.