CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE A Service should provide a Wide Range of Information A National Service should provide access to a wide variety of high quality databases with a broad and expanding portfolio. The current one includes; Structural chemistry, Synthetic organic chemistry, Chemical procurement, Spectroscopy, and Physical properties. It should continue to have many crucial features: Powerful, yet user friendly and convenient access mechanism. A helpdesk and support - both technical and chemical aspects. Hands on user training courses. Publicity/outreach programme for new users. Access to many specialist databases with a significant use by a subset of the community - with occasional use by a larger section. Immediate future possibilities are numerous but include: Further integration of multiple data sources via a single interface involving chemical structural and physical properties information.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE Organic Chemists still need a Service Following the Jennings exercise in 1992/3 organic synthesis was identified as a major component any National Service and now accounts for 60% of active users Around 300 users per month; around 2,500 accesses per month Twice the number of accesses and users per month compared to the Cambridge Structural Database Almost 1,000 Unique ISIS users during the 05/06 year – an increase of 13%. SpecInfo showed a 29% increase in unique users Also structural data is widely used by the organic and other synthetic chemistry communities Access to structural data is important for practising synthetic chemists Need for this data may be occasional and spasmodic - use of the CDS facilities provide an excellent, straightforward "one shop" solution

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE Why a Service has relevance for UK Organic Chemists In the past ten years other major resources have become more readily available - in particular Beilstein/CrossFire and CAS SciFinder Use of the CDS ISIS system has held up well and has in fact increased - this is despite a probable decrease in the number of practising organic synthetic chemists. There is a recognition amongst experienced practitioners that the Service is entirely complementary to these larger systems. It should be recognised that provision of more "specialist" database systems is not a mere add-on but represents a vital function of a worthwhile Service. Such systems have extensive use by a sub-section – and also occasional but nevertheless important use by many others. It is important to minimise the inertial barrier to their use. The two organic synthesis articles in the 2005/6 CDS Research Highlights give an illustration of the validity of the above points.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE A Service has Potential for Expansion The CDS includes components which can potentially be exploited by a much wider community. The Available Chemicals Directory (ACD) is an example. The ACD is of use to anyone with a need to order chemicals – in addition to safety information it includes 3-D structural information allowing sophisticated searching for novel chemical frameworks. Ready access is also provided to the data and structures from the National Cancer Institute (NCI) Developmental Therapeutic Program (DTP). In addition, the CDS also actively maintains a related database of "screening compounds" (SCD) with currently contains over 4.5M entries from many suppliers. The Bioscience community, for instance, is just beginning to appreciate the potential - expect a marked increase usage here.

CSED Computational Science & Engineering Department CHEMICAL DATABASE SERVICE A Service will Serve New Communities The material and earth science communities already make good use of the current Service. The crystallographic databases (particular ICSD and CrystMet) are of clear and vital use for these communities. There is a wide spread appreciation of the convenience of a central provider. Other components, with more specific relevance, could easily be added. The bioscience communities are increasingly becoming aware of the potential value of the Service. Aspects of the current portfolio already have value - if in some cases currently only limited to the use the Available Chemicals Directory. Uptake of the CDS I-Lab trial has been particularly impressive amongst pharmaceutical scientists within bioscience departments. New specific bioscience components can easily be added within the current framework.