Integrated Databases for Drug Discovery

The research information systems built for Fisons Pharmaceuticals (and inherited by Astra Charnwood, and later AstraZeneca R&D Charnwood) consisted of three tightly integrated systems, each including a chemical structure databases with structural search facilities. These were:

COAST - A laboratory chemical inventory system, featuring:
Chemical structures of all compounds in the labs and chemical stores Simultaneous searching of stores and the commercial Available Chemicals Directory Ordering and receiving lab chemicals Tracking the location of bottles of lab chemicals using barcodes
Eric & Ernie - Systems for handling chemical analysis samples.
	Eric handled the submission of samples for chemical analysis, with: Registration of proposed structures Optional registration of reaction schemes Selection of analytical techniques Monitoring the progress of analyses
	Ernie was used for managing samples in the analytical laboratories and for reporting alpha- numeric results for Mass Spectroscopy, HPLC, Elemental Analysis, etc.
ABACUS - A database integrating chemical structures & biological results, incorporating:
Corporate research compounds Test requests Biological & physical chemistry results Summary test results (rudimentary SAR tables) Daily email notification of new data - with backup detail on the intranet

These systems were tightly integrated, with data being copied and manipulated from module to module as it followed the research process. Consequently, they were highly efficient. The search facilities for all these systems included the following features:

• Structure searching for both compounds and test results
• All fields searchable
• Powerful list/set logic - any number of sets
• Range of output formats - some flexibility

These systems were originally designed for pharmaceutical lead optimisation some hit-to-lead studies. When the company took up high throughput biological screening and combinatorial chemistry for the synthesis of compounds, the growth of data took off exponentially. Efficient data handling was key to the success of these projects, and a number of bolt-on applications were created to allow bulk acquisition of reagents and external test compounds, and to upload results from testing robots.