SLIPPER: Prediction from an SDF file
This option allows you to get data on lipophilicity, solubility and
absorption for a database written as *.sdf -file.
To get prediction
- Choose database written in SDF.
- As you will get data in this option in a table form, in left box you
should mark fields existing in your file if you need to have them in a
result file.
- Introduce pH values, that you need.
- Use check boxes Predict logP, solubility, and absorption to mark
characteristics of compound your want to get and choose numbers of nearest
neighbors in each case of prediction.
- If you want to know solubility in mg/l or mol/l mark corresponding
radioitems.
- Press Predict or Cancel.
The table with calculation values will begin to appear in a new window. You
may interrupt calculation pressing the Cancel button.
You may save the information as *.xls or *.txt file (button Save to file ).
If you want to get full profiles of logP-pH and logSw-pH click on a compound
of your interest in the table and you will see full information about this
compound.
The result of calculations will be represented in a separate window. In a
left box you can see a structure and in a right box – curves of logP (black
line) and logSw (blue line) (if you mark these characteristics in point3.)
against pH. Sliding with cursor along pH axe you may watch changing values of
logP and logSw in a box above the structure and modification of the structure.
You may save the information as *.doc file (button Save as ) or print it
(button Print ).
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