Pfizer BROWSE

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. ... 

This structure browsing procedure has proved very popular with users at Pfizer, both as a simple alternative to substructure search, and as a means of identif5dng analogous structures (lateral thinking ). Examples of the sort of similar structures produced from browse searches are shown in Figures 1 and 2 (not ranked in order) other examples are given in reference 4. Some of these would clearly be retrieved by conventional substructure searches, while others would not. 

The concept of molecular similarity calculation within chemical information systems was pioneered at Sheffield University and first introduced into operational systems at Pfizer Central Research (UK) " and Lederle . It is now well-established within chemical information systems, both commercially available and developed in-house, as described in other papers in this volume. It is a powerful concept, which may be applied to both 2-D and 3-D structural representations, and to chemical reaction information, and used to support similarity searching and browsing, and file clustering and partitioning. 

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