| Abstract
| - Similarity searching using a single bioactive reference structure is a well-established technique for accessingchemical structure databases. This paper describes two extensions of the basic approach. First, we discussthe use of group fusion to combine the results of similarity searches when multiple reference structures areavailable. We demonstrate that this technique is notably more effective than conventional similarity searchingin scaffold-hopping searches for structurally diverse sets of active molecules; conversely, the technique willdo little to improve the search performance if the actives are structurally homogeneous. Second, we makethe assumption that the nearest neighbors resulting from a similarity search, using a single bioactive referencestructure, are also active and use this assumption to implement approximate forms of group fusion,substructural analysis, and binary kernel discrimination. This approach, called turbo similarity searching, isnotably more effective than conventional similarity searching.
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