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Find Chemicals

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Extremely fast and easy-to-use web interface that helps to quickly 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

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).

Find Chemicals - Multiple

This interface runs exact searches with multiple query molecules.

It can be very useful for ordering a set of ligands in one step. Virtual screening hit lists with mcule IDs, InChI or SMILES strings and even SDF files can be pasted or uploaded and used as the query of the search.

Note that different query types might store different level of information about your query molecules. Searching for mcule IDs is the most straightforward and effective way to retrieve a set of molecules from the mcule database. For example, if you have downloaded the Purchasable compounds collection of the mcule database from here, and you want to come back for purchasing some compounds, it is suggested that you paste mcule IDs instead of SDF entries here. Note that mcule IDs are always included in exported SDF as a separate SDF field.

Results

  • Molecules satisfying search criteria

In case of similarity searching:

  • Tanimoto coefficient showing the similarity between the query and the target molecules will be displayed as a single column in Table and List views
  • Hits will be ordered by similarity score

For queries submitted by Find Chemicals Single a maximum of 1000 hits will be displayed. If you would like to get more than 1000 hits, you can use the Workflow Builder with the. Please note however, that size of the output collections in the Free package are limited to 10,000.

search.txt · Last modified: 2013/10/10 18:05 by flack