MolCart Compounds

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Databases

MolCart Compound Database is an up-to-date collection of vendor compound databases. This database is divided into two collections:

• Screening Compounds for cherry picking.
• Building blocks for combinatorial chemistry

Each collection consists of two components:

• a single non-redundant set of compounds, with a list vendors and vendor-IDs for each unique compound
• the original files with the full set of fields as provided by each vendor

How to Use the Databases

The Molcart Compounds can be uploaded to a relational database using MolCart and can be further enhanced and annotated with the Molsoft ICM Chemistry tools. The databases can also be indexed and screened using ICM-VLS docking tools.

Updates

It is important to update the files on a regular basis because up to 20-30% of individual collections may become obsolete or be replaced each quarter.

The Molcart Compound Database collection is updated quaterly.

Vendor compound collections can be downloaded from ftp.molsoft.com/molcartdb.

To install a compound collection into MolCart run the following command:

shell> zcat vendor.gz | mysql -h -u -p molcart_database_name Where :

• hostname is the name of the machine where MolCart is running
• user MolCart username (default is 'molcart')
• password MolCart user password (default is 'chem')
• molcart_database_name is the name of an existing database.

You can browse, create and delete databases in the ICM workspace after you connected to the MolCart server.