Bioster database record

A unique index number is assigned to each biosteric transformation record. The first three letters of the ID code specify the chemical type of the starting lead fragment while the subsequent three to four numbers are sequence indicators. The first part of the ID code can be used for a quick search for replacements for a common coded functionality, such as QUI, which stands for quinazoline in the example shown in Figure 4.3. The ID codes in the current version of the database are cataloged in Table 4.1. 

Figure 4.3 A typical database record. Analogous compound pairs are depicted as a hypothetical transformation with the biosteric fragments highlighted (thick bonds).

In data records of Bioster, two analogous molecule pairs are formally comiected by an arrow like in a chemical transformation (Figure 4.2, bottom). This depiction is not only famUiar to medicinal chemists but is readily adaptable to existing chemical reaction database programs. Obviously, this hypothetical transformation does not correspond to a chemical reaction but cormects two molecules with little atom-atom correspondence. 

Table4.1 Inventory of the ID Codes of the 24,306 analogue pair records in Bioster 10.1 database.

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