LogS: Difference between revisions
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[[Image:Logs.png|center]] | [[Image:Logs.png|center]] | ||
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# Quantitative solubility (logS, | # Quantitative solubility in pure water (logS<sub>w</sub>) in selected measurement units and pH value of the resulting solution, as well as solubility in buffer (logS), estimated at various physiologically important pH values. [[File:Logs_phpoint.png|right]]<br>a. Select different measurement units.<br>b. Click "+/-" nodes to expand/collapse the option of new pH point's addition.<br>c. Enter desirable pH value and press "Add". The new pH point along with automatically calculated logS value will appear at the end of the list.<br>d. Hover over the pH point and press the "x" pictogram to remove it from the list. | ||
# Press "Configure" button to select pKa and intrinsic solubility calculation algorithms, and libraries to use for training, or set other options.<br>'''NOTE:''' Training takes place through LogS0 Self-training Libraries. The training procedure implemented in ACD/LogS0 GALAS module accepts both LogSw measured in pure water and LogS at any pH. These values are automatically recalculated to the respective LogS0 of neutral form to be stored in the library. The trained LogS0 library may then be used for LogS0, LogSw, and LogS calculations. | # Press "Configure" button to select pKa and intrinsic solubility calculation algorithms, and libraries to use for training, or set other options.<br>'''NOTE:''' Training takes place through LogS0 Self-training Libraries. The training procedure implemented in ACD/LogS0 GALAS module accepts both LogSw measured in pure water and LogS at any pH. These values are automatically recalculated to the respective LogS0 of neutral form to be stored in the library. The trained LogS0 library may then be used for LogS0, LogSw, and LogS calculations. | ||
# Graphical plot of solubility-pH dependence | # Graphical plot of solubility-pH dependence | ||
# Click and drag the slider to see calculated logS at precise pH value displayed on the right. | # Click and drag the slider to see calculated logS at precise pH value displayed on the right. | ||
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Revision as of 09:43, 22 January 2013
Overview
LogS module simulates the full solubility-pH profile. Prediction results are presented in two ways – an easy to navigate and interpret graph and a list of LogS predictions at discrete pH values. Initially this list is populated by the solubility predictions at physiologically relevant pH conditions; however it is fully customizable via the ability to add or remove the predictions at any pH value.
Features
- Estimates the solubility in pure water and pH value of the resulting solution
- Estimates the solubility-pH profile and calculates LogS values at various physiological pHs
Interface
- Quantitative solubility in pure water (logSw) in selected measurement units and pH value of the resulting solution, as well as solubility in buffer (logS), estimated at various physiologically important pH values.
a. Select different measurement units.
b. Click "+/-" nodes to expand/collapse the option of new pH point's addition.
c. Enter desirable pH value and press "Add". The new pH point along with automatically calculated logS value will appear at the end of the list.
d. Hover over the pH point and press the "x" pictogram to remove it from the list. - Press "Configure" button to select pKa and intrinsic solubility calculation algorithms, and libraries to use for training, or set other options.
NOTE: Training takes place through LogS0 Self-training Libraries. The training procedure implemented in ACD/LogS0 GALAS module accepts both LogSw measured in pure water and LogS at any pH. These values are automatically recalculated to the respective LogS0 of neutral form to be stored in the library. The trained LogS0 library may then be used for LogS0, LogSw, and LogS calculations. - Graphical plot of solubility-pH dependence
- Click and drag the slider to see calculated logS at precise pH value displayed on the right.
