Comparison of chemical similarity measures using different numbers of query structures

  • Authors:
  • Shereena M. Arif;John D. Holliday;Peter Willett

  • Affiliations:
  • ;;

  • Venue:
  • Journal of Information Science
  • Year:
  • 2013

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Abstract

Many different similarity measures have been described for searching chemical databases. Drawing on previous work in textual information retrieval, this paper investigates the numbers of queries that are required to make robust statements as to the relative retrieval effectiveness of different similarity measures. Experiments with the MDL Drug Data Report database suggest that much larger numbers of queries are ideally required for this purpose than has been the case in previous comparative studies in chemoinformatics.