Fine Chemical Directory

H. J. Bohm, On the use of LUDI to search the fine chemicals directory for ligands of... 

The fine chemicals directory (FCD) and the available chemicals directory (ACD) are distributed by Molecular Design Ltd., San Leandro, 2132 FaraUon Drive, CA 94577... 

Bohm, H.-J. (1994a) On the use ofLUDl to search the fine chemicals directory for ligands of proteins of known three-dimensional structure. /. Comput. Aid. Mol. Dcs., 8, 623-632. 

Chemical diversity is a critical variable in drug discovery. To obtain diversity, chemists have turned to natural products, have used random screening of broad chemical collections such as the Fine Chemical Directory and their corporations own chemical directories, and have developed methods of combinatorial chemistry to deliver more compounds. Random screening is performed when there are no starting points—no peptide or natural product leads, and no drugs known to bind to the receptor or enzyme target. 

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. 

Most companies maintain the Fine Chemicals Directory (FCD) for in-house searching. In a few cases the FCD has been linked by internal registry number or catalogue number to an in-house inventory of fine chemicals available at a central location or in individual laboratories. Such inventory systems have been responsible for more than doubling access to the FCD in some cases. 

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. 

This technique includes both searching on remote host systems and consulting in-house systems. Examples of the first are CAS ONLINE (Chemical Abstracts), Derwent (patent literature) and ChemQuest (Fine Chemicals Directory). Generally these searches are not an activity of the research scientists but are performed by specialised (library) personnel. 

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.)...

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