Discovery corporate database

Pivotal to the whole process of characterization is automated data processing. Using the Discovery corporate database, OpenLynx software features, and custom-developed Excel VBA macros, we are able to analyze and process in a fully automated procedure about 100 compounds per day. 

As profiling plays a key role in lead selection and optimization, data quality, availability, and cost become important considerations. Indeed, all profiling data are critical since these will both support the selection of the best candidates and will be included in a corporate database to support further improvement of the discovery process. 

Furet et al. described the discovery of a novel, potent and selective kinase CK2 inhibitor by a high-throughput docking protocol [250]. A large subset of the Novartis corporate database with 400 000 compounds was flexibly docked using DOCK 4.01 [93, 117]... 

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. 

The discovery of new drugs is a long and complex process. It starts with the identification of a lead compound which elicits a desirable effect. Traditionally, lead compounds have been selected by screening large corporate databases or natural products for biological activity. These compounds are then modified to improve their potency, specificity, and in vivo activity. 

Researchers at Aventis described a pharmacophore for Kvl.5 channel blockers consisting of three hydrophobic centers in a triangular arrangement. First observed in an earlier active series [73], the pharmacophore was validated using a database of 423 Kvl.5 blockers [74], The query was able to retrieve 58% of the known actives. A pharmacophore search of the corporate collection identified 27 clusters containing 1975 compounds. Screening the representatives of 18 clusters led to the discovery of an anthranilamide hit molecule (Kvl.5 IC50 = 5.6pM in Xenopus oocytes) [74],... 

Pharmacophore-based screening is a virtual screening (VS) method used to automatically evaluate millions of compounds by computer programs [16]. A variety of applications for VS exist. It can be applied to obtain novel lead structures from corporate or commercial databases in early drug discovery, to search virtual... 

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