Adding Compounds To Bioscreen

Before compounds are added into the physical FAST-NMR library, they should be added to (or their existence ensured in) the Bioscreen Ligands Frontend. Please don't wait until after you add the compound to make a database entry; it's likely you'll forget. Sorry.

Checking if the compound exists

To avoid duplicating compounds in the database, you must check if the new compound already exists in Bioscreen. To do that, use the global search box at the top of the Ligands Frontend pages to search for your compound. Searching all possible names, including the PDB HET identifier and the CAS number, is critical to avoid duplication. You can follow this checklist in order to make sure you aren't duplicating a ligand:

• Use the global (include inactive results) ligand query to search for:

1. All possible ligand names
2. Substrings of possible ligand names
3. PDB HET identifier of the ligand, if one exists
4. CAS number of the ligand

Under some rare circumstances, your compound may not have a CAS number. If it does not have a CAS number, use this ligands report to search for all ligands in the database without CAS numbers:

molID, commonName, altNames from ligands where CAS is null

If the compound exists, simply add it into the new plate and well and update its information fields.

Creating a new compound in the database

If the compound does not exist in the database, you must create a new compound entry. On the main page of the Ligands Frontend, click on the create button in the Add new ligand section. The ligand upload box will appear. Enter the IUPAC Name and the Common Name of the compound, and supply a MOL file to the upload box, then click on import.

If you did everything right and lovingly asked Bioscreen to do your bidding, you should be looking at the view page for your new compound. If you do not supply both the names and the file, or if the file is corrupt or of the incorrect format, Bioscreen will generate an error and your new compound will not be added.

Finishing the creation

For the benefit of all Bioscreen users, it is imperative that all available fields for new compounds be completely filled out. Please take the two minutes required to finish filling out the information for the new compound.