Pfizer Information Systems

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. ... 

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. 

Again, molecular dissimilarity may be numerically defined and calculated in a variety of ways. Taking the simple definition above, however, the calculation is precisely the same as for molecular similarity. The same numerical value is used to describe similarity and dissimilarity. In applying the concept of molecular similarity in chemicsd information systems at Pfizer Central Research, we use the Tanimoto coefficient as the quantitative similarity measure. This measure, first used for the purpose at Sheffield University, has been widely adopted as the standard measure of molecular similarity, its value varying between 1.0 (identity) and 0.0 (no similarity). We use it, without adaption, as a measure of dissimilarity also. High values implies low similarity, and vice versa. 

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-... 

A prototype pharmacophoric pattern matching system has been installed in the Research Information Services Department, Pfizer Central Research (U.K.), the implementation being in FORTRAN 77 on a VAX 8600 running under VMS. ... 

Besides the scientific progress made by introducing this system, as has been reported in publications " and presented at multiple chemical meetings, congresses, and conventions, the system proved to be a commercial success. The competitive market in the area of chemical information is the best test of the capabilities, usefulness, and acceptability of any software system. AutoNom was purchased by several hundred chemical institutions, including both universities and the major chemical and pharmaceutical companies, such as Ciba-Geigy, Merck, Hoechst-AG, BASF, Bayern-AG, Glaxo-Laboratories, Pfizer, Boots, and L Oreal, to name just a few. 

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