Database deal delivers detailed drug data

- Last updated on GMT

Related tags: Drug discovery, Chemical compound, Chemistry

Software provider Accelrys becomes the latest company to exploit
the use of compound databases in drug discovery. It has agreed to
integrate Sigma-Aldrich's chemical compound catalogs into Accelrys'
chemical suppliers database enabling researchers to access compound
data, which would otherwise be unavailable.

The collaboration hails a step forward for drug research and development as the integration of the catalogs to Accelrys' database, Chemicals Available for Purchase (CAP) ensures identification of select compounds, retrieving commercially available chemicals through specific search criteria, vastly speeding up high throughput screening and lead optimization.

The Accelrys' CAP database is accessible from desktop PCs, allowing easy access and lets researchers retrieve commercially available chemicals through chemical search technologies.

In commenting on the deal Scott Kahn, chief science officer of Accelrys​ said this collaboration would: "fill a clear customer need that is not currently being met by existing chemical database solutions."

The importance of managing drug discovery data in an integrated, data management framework accessible by all scientists no matter their specialist subject within the drug discovery process is a problem that databases are providing an effective solution for.

Current databases are based on platforms for managing all kinds of drug discovery data from screening, compound data, to lead optimisation, ADME/ toxicology, pharmacology and many other applications.

The CAP database combines the contents of top chemical suppliers' catalogs into a single source, allowing access to up-to-date information quickly from Windows-Based PCs.

CAP eliminates the need for chemists to rely on manually searching different suppliers' catalogs in various formats, providing a method of locating reagents and starting compounds. In addition, CAP features proven 2D and 3D search technologies that allowing researchers to retrieve commercially available chemicals through exact structure, substructure, and similarity searching.

Databases for lead discovery, for example, are typically large (>5000 members) and deal with searches based on little or no preconceived biological information.

In rational combinatorial chemistry, the databases tend to be smaller. These include the so-called targeted databases, which contain a pharmacophore known to interact with a specific (or family of) molecular target. A typical rational approach is to create optimisation (or lead development) databases where a lead exists and an attempt is being made to improve its potency, selectivity, pharmaceutical profile, etc.

Related topics: Preclinical Research

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