title: Bit-string methods for selective compound acquisition
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.
authors.affiliation: Krebs Institute for Biomolecular Research, University of Sheffield, Western Bank, U.K. n.rhodes@sheffield.ac.uk
authors.initials: N
authors.lastname: Rhodes
authors.initials: P
authors.lastname: Willett
authors.initials: JB
authors.lastname: Dunbar
authors.initials: C
authors.lastname: Humblet