Can I filter a collection of compounds based on REOS rules ?

Yes. REOS rules are a set of criteria to identify lead-like small molecules. In Canvas, the Schrödinger cheminformatics platform, there is a built-in REOS filter that can be used.

In the Canvas user interface, go to Data → Chemistry Filter, select "Use existing filter: REOS", and click Run.

Use "canvasSearch -helpREOS" to print the criteria.

Separately, you can filter based on user-defined SMILES patterns, with minimum and maximum times a pattern can be matched. See the Canvas User Manual section "Filtering and Querying Data".

Keywords: REOS filter smiles pattern

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