ACD/LogSw GALAS: Difference between revisions
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(Created page with "==Overview== <br /> 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 ...") |
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This module predicts solubility (LogSw, mmol/ml) of a compound in pure water at 25°C using a set of >6,800 compounds. | |||
===Features=== | ===Features=== | ||
* Calculates a Reliability Index for every prediction | * Calculates a Reliability Index for every prediction | ||
* Performs a similarity search and displays top 5 most similar structures from the training sets of the models | * Performs a similarity search and displays top 5 most similar structures from the training sets of the models | ||
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# Quantitative estimate of compound solubility in pure water | # Quantitative estimate of compound solubility in pure water | ||
# Indication of the prediction reliability along with the Reliability Index value | # Indication of the prediction reliability along with the Reliability Index value | ||
# "Configure" and "Train" buttons provide the means to select the training library for use in calculations and to add new data to that library. The name of the currently selected library is indicated with italic font. | |||
# Estimated solubility in pure water in Sw (mg/ml) units | # Estimated solubility in pure water in Sw (mg/ml) units | ||
# Up to 5 similar structures from the training set with experimental values | # Up to 5 similar structures from the training set with experimental values | ||
Revision as of 11:28, 28 May 2012
Overview
This module predicts solubility (LogSw, mmol/ml) of a compound in pure water at 25°C using a set of >6,800 compounds.
Features
- Calculates a Reliability Index for every prediction
- Performs a similarity search and displays top 5 most similar structures from the training sets of the models
Interface
- Quantitative estimate of compound solubility in pure water
- Indication of the prediction reliability along with the Reliability Index value
- "Configure" and "Train" buttons provide the means to select the training library for use in calculations and to add new data to that library. The name of the currently selected library is indicated with italic font.
- Estimated solubility in pure water in Sw (mg/ml) units
- Up to 5 similar structures from the training set with experimental values
Note: Prediction reliability classification according to Reliability Index (RI) values:
- RI < 0.3 – Not Reliable,
- RI in range 0.3-0.5 – Borderline Reliability,
- RI in range 0.5-0.75 – Moderate Reliability,
- RI >= 0.75 – High Reliability