Article ID: 86 - Last Modified: May 4, 2011
Can I filter my compounds based on ADME properties ?
Schrodinger's ADME program QikProp predicts physically significant descriptors and pharmaceutically relevant properties of organic, ligand-like molecules.
QikProp reports a "95% Range for known drugs" for each descriptor and property. After verifying the ranges for your set of molecules, you can use these values as filtering criteria.
The #stars property measures the number of property or descriptor values that fall outside the 95% range of similar values for known drugs. There are also values for "Rule of Five" and "Rule of "Three" which give indications of drug-likeness and oral availability.
After running QikProp to obtain the properties and descriptors, the filtering can be performed with LigFilter, available in the utilities directory and in Maestro under Tools.
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