Presentation: 2A03

In earlier work done in our laboratory, we had proposed the use of the ring-system and the ring-scaffold to cluster structurally related compounds. The use of ring-systems and ring-scaffolds allows for rapid compound clustering, novelty analysis, and compound acquisition. We had also described the use of the ring-scaffold for the design of undirected combinatorial screening libraries.

Here we extend the concept to a whole family of structural fragments. These structural fragments include: whole molecule, ring-scaffold, topological ring-scaffold, ring-system pair scaffold, ring-system pair, bridge, exo-scaffold substituent, ring-system collapsed scaffold, and functional group. We have created an Oracle database to permit facile retrieval of these fragments.

We will discuss these fragments and show how they can be used to analyze HTS data, discover structure-activity relationships, and to mine structural databases in novel ways.

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