Substructures Searching Pfizer

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 molecules in these data-sets were then characterised by the presence or absence of the screens that are used for substructure searching in SOCRATES, the Pfizer Central Research chemical and biological databank system . In the case of the 2-D structures, there were 1315 atom-centred, bond-centred and atom sequence fragment screens in the case of the 3-D structures, there were 1471 inter-atomic distance screens. ... 

Peilarm substructure search for amides in the Pfizer fiie... 

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