Information Systems SOCRATES

This paper describes techniques, based on quantitative measures of intermolecular similarity, for browsing and clustering within computerised chemical information systems. In particular, their implementation within the SOCRATES chemical databank system at Pfizer Central Research, Sandwich, is described much of this work was carried out by Vivienne Winterman, a CASE student in the Department of Information Studies, Sheffield University. Although these methods have only recently been introduced into operational information systems, the basic ideas are those pioneered by Greorge Adamson s group at Sheffield. ... 

We have had particular advantages in integrating these techniques within SOCRATES, because of the flexibility conferred by an in-house development. There is no reason why this sort of functionality should not be incorporated in any topologically-based chemical information system to the benefit of its users. 

Telnet forsythe.tn.stanford.edu and login as SOCRATES. Answers to the questions eventually lead you to Folio, Stanford s Campus Information System. Enter at the prompt Your Response SEL CHEM. The database contains information on hazardous properties such as flammability and corrosivity, toxic effects such as carcinogenicity, toxicity, and target organ. 

In-house chemical information management systems began to emerge at some of the larger chemical and pharmaceutical firms. These included CONTRAST and SOCRATES at Pfizer, SYNLIB at SmithKline, COUSIN at Upjohn, MSDRL/CSIS at Merck, and CROSSBOW at ICI (27). The Chemical Abstracts database was made available online in 1967 (28). In 1980 this became CAS ONLINE. A compre-... 

Several parameters of the procedure can be varied, and all have been exhaustively evaluated and compared the methods adopted in the operational system reflect the best solutions to emerge from these evaluations, with some compromises to improve efficiency. The standard set of 1315 fragment screens, chosen on frequency grounds for use in SOCRATES substructure searching, is used as the structural features, and only presence/absence information, rather than occurrence counts, is used. The Tanimoto... 

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