Absolv: Difference between revisions
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===Features=== | ===Features=== | ||
* Calculates the following properties of a solute: A, B, Bo, E, | * 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 /> | ||
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<br /> | <br /> | ||
<div class="mw-collapsible | <div class="mw-collapsible"> | ||
==Technical information== | ==Technical information== | ||
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===Calculated quantitative parameters=== | ===Calculated quantitative parameters=== | ||
<br /> | <br /> | ||
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 | 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. | ||
* 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. | ||
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</div> | </div> | ||
</div> | </div> | ||
Latest revision as of 09:56, 15 June 2017
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.
Features
- 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.
- 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
Absolv module calculates the following list of solute properties, commonly known as Abraham Solvation parameters:
- Overall solute H-Bonding acidity - α2H (A)
- Overall solute 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 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., 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.