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compound-sourcing-user-guide

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MCULE COMPOUND SOURCING USER GUIDE

This guide summarizes the major steps of the compound selection and ordering process in Mcule. If you have any questions, feel free to contact us at support@mcule.com.

Basic compound selection

The Purchasable compounds collection of Mcule contains over 6 million unique structures and 10 million purchasable products. To keep our database as up-to-date as possible we have developed batch and live handlers that can automatically update stock availability information for millions of products per day. This makes the Mcule database the most up-to-date database of screening compounds currently available. Our compound registration system (Mcule Advanced Curation) includes over 80 steps and 150 substeps including normalization, preparation steps and structural checks. This unique registration system filters out the majority of problematic structures including drawing errors and stereochemical problems. To search this large chemical space we have developed efficient and fast searching tools to help you finding the right compounds for your drug discovery project. Below we list the various searching options you can select in Mcule.

Find Chemicals / Single query

https://mcule.com/search

You can use this option to quickly find specific compounds/chemicals or close analogs of a single query compound in the Mcule database.

Find chemicals - single query Exact, Similarity and Substructure searches.

Search by SMILES, InChI, InChIKey, Mcule ID or use ChemWriter (Javascript drawer) to specify your query.

Searching in over 6M purchasable compounds (Mcule database).

Find Chemicals / Multiple queries exact

https://mcule.com/search/multi

With this option you can run exact searches with multiple query molecules. It can be useful for ordering a set of ligands e.g. virtual screening hits. You can paste or upload structures in multiple formats, such as Mcule IDs, InChI or SMILES strings, InChIKeys and even SDF files and use them as queries in the search.

compound-sourcing-user-guide.1402696288.txt.gz · Last modified: 2014/06/13 23:51 by flack