Bit-String Methods for Selective Compound Acquisition

Authors:
  • NRNicholas Rhodes
    Nicholas Rhodes
  • PWPeter Willett
    Peter Willett
  • JDJr. James B. Dunbar
    Jr. James B. Dunbar
  • CHChristine Humblet
    Christine Humblet
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Abstract
Selective compound acquisition programs need to ensure that the compounds that are chosen do not contain undesirable functionality. This is easy to achieve if a supplier is prepared to provide unambiguous structure representations for the compounds that they have available: this paper discusses selection techniques that can be used when a supplier is prepared to make available only fragment bit-string representations for the compounds in their catalog. Experiments with three databases and three types of bit-string show that a simple k-nearest-neighbor searching method provides a surprisingly effective, although far from perfect, way of selecting compounds when only bit-string representations are available. A second approach, based on the use of a fragment weighting scheme analogous to those used in substructural analysis studies, proved to be noticeably less effective in operation.

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