Fine Chemicals Directory Database

For chemical reaction literature, chemists use the SYNLIB database from Distributed Chemical Graphics. SYNLIB is a well-documented, user-friendly system, designed for end user browsing. Figure 6 shows sample SYNLIB printed output, two records to the page. For chemical supplier information, the Fine Chemicals Directory from Fraser Williams (Scientific Systems) Ltd. is available through MACCS, as is an internally developed database of chemicals available in our Chemical Stockroom. 

Fine Chemicals Directory - Database of commercially available chemicals, available from Fraser Williams (Scientific Systems) Ltd., London House, London Rd. Sth., Poynton, Cheshire SK12 lYP, U.K. and Molecular Design Limited, 2132 Farallon Drive, San Leandro, CA 94577, U.S.A. 

At this point, which we hope to reach by the end of 1987 or soon after, our major objectives will be met. However, we still have manyplans for ABACUS if the effort can be spared. We are making the Fine Chemicals Directory available on OSAC and expect to be adding several other substantial databases over the next year. We hope to integrate our analytical sample request system with ABACUS to provide substructure access to analytical and physico-chemical data. We are adding procedures to summarise data and, if needed, to interface with RS/1. And we plan to extend the scope of ABACUS to include data other than routine screening data on compounds. 

Most chemical research groups using MACCS created one or more databases of proprietary chemical structures and associated property data. They also utilised the FCD database that was available from MDL in MACCS database format. That database was derived from the Fine Chemicals Directory published by Fraser Williams (Scientific Systems) Limited. 

Table 9.6. Performance of CONCORD on a subset of the Cambridge Structural Database (X-ray structures) and the fine chemical directory (FCD) and modern drug data report (MDDR) . (Personal communication from R. S. Pearlman, College of Pharmacy, the University of Texas at Austin.)...

Remote MACCS Database FCD (Fine Chemicals Directory)... 

The ACL shown in Figures 5 and 7 was used to transform the database structures into molecules to be synthesised. The ALADDIN search of a database of carefully modelled 3-D structures used in studies of a variety of medicinal chemistry projects identified 13016 potential compounds for synthesis. The MODSMI transformations reduced this number to 2529, an 80% reduction. Two slightly different searches of CONCORD structures of compounds in the Fine Chemicals Directory produced 12996 and 6559 original hits that were transformed into 1874 and 2247 unique compounds for an 85% and 66% reduction, respectively. Finally, the ALADDIN search of CONCORD structures of compounds in POMONA89 resulted in 10319 hits which were transformed into 2314 unique compounds for a 78% reduction in the number of compounds to be considered. Clearly the MODSMI transformations reduce the number of compounds to be handled by later steps. Thus this is a very useful strategy for evaluation of hits from a 3-D search. 

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