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Table of Contents
Find Chemicals
Extremely fast and easy-to-use web interface that helps to find purchasable chemicals in the high quality database of mcule.
When to use
Find Chemicals can be used to find specific compounds/chemicals or close analogs of a single compound and purchase them by just a few clicks.
How to use
Find Chemicals has two interfaces: Single and Multiple.
Find Chemicals - Single
This interface was designed to quickly search the Purchasable compounds collection of the mcule database.
The query molecule can be specified by the Drawer or by entering mcule IDs, SMILES strings or InChIs.
The following search types are available
Similarity searching can be used to retrieve close analogs of a query molecule (e.g. an HTS hit).
Substructure searching can be used to find all molecules that contain a specific substructure (e.g. the main scaffold of a reference ligand).
Exact searching can be used to find a specific compound (e.g. a reference ligand).
Queries can be drawn by the molecule sketcher, which can be hidden and reopened by clicking on the “Hide/Show sketcher” link. Queries can be also defined by entering mcule IDs, InChI or SMILES strings into the input field. 2D representations can be generated by clicking on the “Generate 2D” button. Note: If the “Generate 2D” button was clicked, the search will be performed on the generated 2D representation (2D SDF exported from the sketcher). If, however, the “Generate 2D” button was not clicked, the search will be directly performed on the mcule ID, InChI or SMILES strings coming from the input field. The results might be slightly different in these two cases.
You can select on which collection the search will be performed in the “Input collection” field. By default, the “Purchasable compounds collection” is set as input collection. Other collections (e.g. public collections or your previously created collections) can be also selected.
The “Maximum hits” field is set to 1,000 by default. If you don't want to limit the number of results, you can delete the number from this field. Note that if you are using the Free package, the maximum number of molecules in a single collection is 10,000, which implicitly limits the “Maximum hits” to 10,000.