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A novel approach to molecular similarity

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Summary

We review briefly the general problem of assessing the similarity between one molecule and another. We propose a novel approach to the quantitative estimation of the similarity of two electron distributions. The procedure is based on momentum space concepts, and avoids many of the difficulties associated with the usual position space definitions. Results are presented for the model systems CH3CH2CH3, CH3OCH3, CH3SCH3, H2O and H2S.

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References

  1. Brint, A.T. and Willett, P., J. Comput.-Aided Mol. Design, 2 (1988) 311–320, and references therein.

    Google Scholar 

  2. Dean, P.M., Callow, P. and Chau, P.-L., J. Mol. Graph., 6 (1988) 28–34, and references therein.

    Google Scholar 

  3. Carbó, R., Leyda, L. and Arnau, M., Int. J.Quantum Chem., 17 (1980) 1185–1189.

    Google Scholar 

  4. Bowen-Jenkins, P.E., Cooper, D.L. and Richards, W.G., J. Phys. Chem., 89 (1985) 2195–2197.

    Google Scholar 

  5. Bowen-Jenkins, P.E. and Richards, W.G., Int. J. Quantum Chem., 30 (1986) 763–768.

    Google Scholar 

  6. Richards, W.G., Pure and Appl. Chem., 60 (1988) 277–279.

    Google Scholar 

  7. Ponec, R., Coll. Czech. Chem. Commun., 52 (1987) 555–562.

    Google Scholar 

  8. Ponec, R., Z. Phys. Chem. Leipzig, 268 (1987) 1180–1188.

    Google Scholar 

  9. Carbó, R. and Domingo, Ll., Int. J. Quantum Chem., 32 (1987) 517–545.

    Google Scholar 

  10. Hodgkin, E.E. and Richards, W.G., Int. J. Quantum Chem.: Quantum Biology Symp., 14 (1987) 105–110.

    Google Scholar 

  11. Nakayama, A. and Richards, W.G., Quant. Struct. Act. Relatsh., 16 (1987) 153–157.

    Google Scholar 

  12. Richards, W.G. and Hodgkin, E.E., Chem. Br., 24 (1988) 1141–1144.

    Google Scholar 

  13. Cooper, D.L. and Allan, N.L., J. Chem. Soc., Faraday Trans. 2, 83 (1987) 449–460.

    Google Scholar 

  14. Allan, N.L. and Cooper, D.L., J. Chem. Soc., Faraday Trans. 2, 83 (1987) 1675–1687.

    Google Scholar 

  15. Cooper, D.L., Allan, N.L. and Grout, P.J., J. Chem. Soc., Faraday Trans. 2, 85 (1989) 1519–1529.

    Google Scholar 

  16. See, for example, Rawlings, D.C. and Davidson, E.R., J. Phys. Chem., 89 (1985) 969–974.

    Google Scholar 

  17. Guest, M.F. and Kendrick, J., GAMESS User Manual, CCP1/86/1, Daresbury Laboratory, SERC, 1986.

  18. Frisch, M.J., Pople, J.A. and Binkley, J.S., J. Chem. Phys., 80 (1984) 3265–3269, and references cited therein.

    Google Scholar 

  19. Kaijser, P. and Smith, V.H., Adv. Quantum Chem., 10 (1977) 37–76.

    Google Scholar 

Download references

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Authors and Affiliations

  1. Department of Chemistry, University of Liverpool, P.O. Box 147, L69 3BX, Liverpool, UK

    David L. Cooper

  2. Research and Technology Department, ICI Chemicals and Polymers Ltd., P.O. Box 8, WA7 4QD, The Heath, Runcorn, Cheshire, UK

    Neil L. Allan

Authors
  1. David L. Cooper
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  2. Neil L. Allan
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Cooper, D.L., Allan, N.L. A novel approach to molecular similarity. J Computer-Aided Mol Des 3, 253–259 (1989). https://doi.org/10.1007/BF01533071

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  • DOI: https://doi.org/10.1007/BF01533071

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