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Maximum common substructure-based data fusion in similarity searching.

Edmund Duesbury1, John Holliday, Peter Willett

  • 1Information School, University of Sheffield , 211 Portobello, Sheffield S1 4DP, United Kingdom.

Journal of Chemical Information and Modeling
|January 21, 2015
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Data fusion enhances molecular similarity searching. The study found that while group fusion with maximum common substructure (MCS) shows promise, the chemical hyperstructure approach is less effective than traditional fingerprint methods for virtual screening.

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Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Data fusion techniques have proven effective in fingerprint-based similarity searching.
  • The application of data fusion to maximum common substructure (MCS)-based similarity searching remains largely unexplored.

Purpose of the Study:

  • To investigate two novel applications of MCS in similarity searching: group fusion and chemical hyperstructure.
  • To compare the efficacy of these MCS-based methods against conventional fingerprint group fusion in virtual screening.

Main Methods:

  • Developed and applied MCS similarity group fusion, where similarities of reference molecules are aggregated.
  • Explored the chemical hyperstructure concept as an alternative data fusion method.
  • Compared these methods with extended-connectivity fingerprints (ECFPs) group fusion.

Main Results:

  • MCS similarity group fusion demonstrated potential for enhancing similarity searching.
  • The chemical hyperstructure approach, as implemented, was found to be less effective than conventional fingerprinting methods.
  • Fingerprint group fusion (ECFPs) showed robust performance in virtual screening.

Conclusions:

  • The hyperstructure approach is less generally effective for virtual screening compared to conventional fingerprint methods.
  • MCS similarity group fusion offers a complementary approach to fingerprint-based methods.
  • Further research may refine hyperstructure methods or explore other MCS-based fusion strategies.