Proprietary corporate databases

These include public and private stores of structures, either inside the organization (see Corporate Proprietary Databases, Section 5.3.8) or in the public literature (.see Full-text Databases, Section 5.3.9). The rights to the useful aspects may be already patented (see Patent Databases, Section 5.3.10), or the chemical (or a precursor) can be bought commercially (see Supplier Catalog Databases, Section 5.3.11). 

This section will describe examples of a variety of different types of 2D and 3D chemical structure databases and data collections. These range from comprehensive collections of small organic molecules (CAS registry file and Beilstein), to specialized collections of analytically derived 3D structures (CSD and PDB), to commercial reagent catalogs (ACD), to prospective and actual pharmaceutical entities (MDDR, NCI, and the typical corporate pharmaceutical database). Access to all but proprietary collections is available for a fee. For additional information, see also Online Databases in Chemistry. 

Once it is determined which ligand binds to a specific target (and with what relative affinity), the results are tabulated and written to a proprietary corporate database. The rapid turnaround time provides chemists and molecular modelers with immediate feedback as to the affinity of compound collections to the target(s) of interest. Thus, the MASS assay is an invaluable tool in the structure-activity-relationship optimization cycle and represents an exciting new paradigm for lead identification in the drug-discovery arena. 

Concern for IP protection involves other things as well. Under no circumstances, should a scientist take a lab book with him at the end of the day in order to work on it at home. Although the intention is good, it can be lost or—employing just a little paranoia here—seen by others. Access to corporate databases is highly regulated too. Employers don t like the idea that proprietary information can be readily removed on a CD or thumb drive and may have rules against it. Many companies allow employees to have remote access to their e-mails, but few allow easy offsite access to sensitive databases. Sometimes, it s very convenient to be able to work on a paper or presentation at home, and this is often allowed, but one needs to check and abide by the rules. 

Since 1987, a team of six Du Pont staff (a system analyst and five technical information speciaUsts) and twelve CAS staff (five chemists and seven system analysts) designed and built the database and converted 160,000 substances, abstracts and indexing records for over 112,000 documents, and a 26,000-term thesaurus to create SCION (Scientific Corporate Information Online). The database has the unique feature that both Du Pont proprietary files as well as publicly available files on STN International can be searched with the same command language, MESSENGER. SCION consists of a chemical file and a document file. 

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