Computational tools for the analysis of molecular diversity

This is a preview of subscription content, access via your institution.

References

  1. 1.

    Gallop, M.A., Barrett, R.W., Dower, W.J., Fodor, S.P.A. and Gordon, E.M., J. Med. Chem., 37 (1994) 1233.

    CAS  Article  PubMed  Google Scholar 

  2. 2.

    Gordon, E.M., Barrett, R.W., Dower, W.J., Fodor, S.P.A. and Gallop, M.A., J. Med. Chem., 37 (1994) 1385.

    CAS  Article  PubMed  Google Scholar 

  3. 3.

    Chaiken, I.M. and Janda, K.D. (Eds.) Molecular Diversity and Combinatorial Chemistry. Libraries and Drug Discovery, American Chemical Society, Washington, DC, 1996.

    Google Scholar 

  4. 4.

    DeWitt, S.H. and Czarnik, A.W. (Eds.) Combinatorial Chemistry: A Short Course, in press.

  5. 5.

    Martin, E.J., Blaney, J.M., Siani, M.A., Spellmeyer, D.C., Wong, A.K. and Moos, W.H., J. Med. Chem., 38 (1995) 1431.

    CAS  Article  PubMed  Google Scholar 

  6. 6.

    Patterson, D.E., Cramer, R.D., Ferguson, A.M., Clark, R.D. and Weinberger, L.E., J. Med. Chem., 39 (1996) 3049.

    CAS  Article  PubMed  Google Scholar 

  7. 7.

    Ferguson, A.M., Patterson, D.E., Garr, C.D. and Underiner, T.L., J. Biomol. Screening, 1 (1996) 65.

    CAS  Article  Google Scholar 

  8. 8.

    Ash, J.E., Warr, W.A. and Willett, P. (Eds.) Chemical Structure Systems, Ellis Horwood, Chichester, 1991.

    Google Scholar 

  9. 9.

    Bures, M.G., Martin, Y.C. and Willett, P., Top. Stereochem., 21 (1994) 467.

    CAS  Article  Google Scholar 

  10. 10.

    Good, A.C. and Mason, J.S., Rev. Comput. Chem., 7 (1995) 67.

    Google Scholar 

  11. 11.

    Willett, P., Similarity and Clustering in Chemical Information Systems, Research Studies Press, Letchworth, 1987.

    Google Scholar 

  12. 12.

    Downs, G.M. and Willett, P., Rev. Comput. Chem., 7 (1995) 1.

    Google Scholar 

  13. 13.

    Johnson, M.A., J. Math. Chem., 3 (1989) 117.

    CAS  Article  Google Scholar 

  14. 14.

    Dean, P.M. (Ed.) Molecular Similarity in Drug Design, Blackie, Edinburgh, 1995.

    Book  Google Scholar 

  15. 15.

    Sneath, P.H.A. and Sokal, R.R., Numerical Taxonomy, Freeman, San Francisco, CA, 1973.

    Google Scholar 

  16. 16.

    Cramer, R.D., Clark, R.D., Patterson, D.E. and Ferguson, A.M., J. Med. Chem., 39 (1996) 3060.

    CAS  Article  PubMed  Google Scholar 

  17. 17.

    Sadowski, J., Wagener, M. and Gasteiger, J., Angew. Chem., Int. Ed. Engl., 34 (1995) 2674.

    CAS  Article  Google Scholar 

  18. 18.

    Pearlman, R.S. ‘Novel software tools for addressing chemical diversity’, accessible via WWW at URL http://www.awod.com/netsci/Issues/Jun96/featurel.html.

  19. 19.

    Pickett, S.D., Mason, J.S. and McLay, I.M., J. Chem. Inf. Comput. Sci., 36 (1996) 1214.

    CAS  Article  Google Scholar 

  20. 20.

    Barnard, J.M., J. Chem. Inf. Comput. Sci., 33 (1993) 532.

    CAS  Article  Google Scholar 

  21. 21.

    Dittmar, P.G., Farmer, N.A., Fisanick, W., Haines, R.C. and Mockus, J., J. Chem. Inf. Comput. Sci., 23 (1983) 93.

    CAS  Article  Google Scholar 

  22. 22.

    Brown, R.D. and Martin, Y.C., J. Chem. Inf. Comput. Sci., 36 (1996) 572.

    CAS  Article  Google Scholar 

  23. 23.

    Downs, G.M., Willett, P. and Fisanick, W., J. Chem. Inf. Comput. Sci., 34 (1994) 1094.

    CAS  Article  Google Scholar 

  24. 24.

    Shemetulskis, N.E., Dunbar, J.B., Dunbar, B.W., Moreland, D.W. and Humblet, C., J. Comput.-Aided Mol. Design, 9 (1995) 407.

    CAS  Article  Google Scholar 

  25. 25.

    Cummins, D.J., Andrews, C.W., Bentley, J.A. and Cory, M., J. Chem. Inf. Comput. Sci., 36 (1996) 750.

    CAS  Article  PubMed  Google Scholar 

  26. 26.

    Randic, M., J. Am. Chem. Soc., 97 (1975) 6609.

    CAS  Article  Google Scholar 

  27. 27.

    Kier, L.B. and Hall, L.H., Molecular Connectivity in Structure-Activity Analysis, Wiley, New York, NY, 1986.

    Google Scholar 

  28. 28.

    Basak, S.C. and Grunwald, G.D., SAR QSAR Environ. Res., 3 (1995) 265.

    CAS  Article  PubMed  Google Scholar 

  29. 29.

    Gillet, V.J., Willett, P. and Bradshaw, J., J. Chem. Inf. Comput. Sci., 37 (1997) 731.

    CAS  Article  Google Scholar 

  30. 30.

    Sheridan, R.P. and Kearsley, S.K., J. Chem. Inf. Comput. Sci., 35 (1995) 310.

    CAS  Article  Google Scholar 

  31. 31.

    Chapman, D., J. Comput.-Aided Mol. Design, 10 (1996) 501.

    CAS  Article  Google Scholar 

  32. 32.

    Hassan, M., Bielawski, J.P., Hempel, J.C. and Waldman, M., J. Comput.-Aided Mol. Design, 2 (1996) 64.

    CAS  Google Scholar 

  33. 33.

    Barnard, J.M. and Downs, G.M., J. Chem. Inf. Comput. Sci., 32 (1992) 644.

    CAS  Article  Google Scholar 

  34. 34.

    Downs, G.M. and Willett, P., In Van de Waterbeemd, H. (Ed.) Advanced Computer-Assisted Techniques in Drug Discovery, VCH, New York, NY, 1994, pp. 111–130.

    Google Scholar 

  35. 35.

    Hodes, L., J. Chem. Inf. Comput. Sci., 29 (1989) 66.

    CAS  Article  PubMed  Google Scholar 

  36. 36.

    Willett, P., J. Chem. Inf. Comput. Sci., 24 (1984) 29.

    CAS  Article  Google Scholar 

  37. 37.

    Jarvis, R.A. and Patrick, E.A., IEEE Trans. Comput., C22 (1973) 1025.

    Article  Google Scholar 

  38. 38.

    Willett, P., Winterman, V. and Bawden, D., J. Chem. Inf. Comput. Sci., 26 (1986) 109.

    CAS  Article  Google Scholar 

  39. 39.

    Doman, T.N., Cibulskis, J.M., Cibulskis, M.J., McCray, P.D. and Spangler, D.P., J. Chem. Inf. Comput. Sci., 36 (1996) 1195.

    CAS  Article  Google Scholar 

  40. 40.

    Lajiness, M., In Rouvray, D.H. (Ed.) Computational Chemical Graph Theory, Nova Science Publishers, New York, NY, 1990, pp. 299–316.

    Google Scholar 

  41. 41.

    Lajiness, M., In Silipo, C. and Vittoria, A. (Eds.) QSAR: Rational Approaches to the Design of Bioactive Compounds, Elsevier, Amsterdam, 1991, pp. 201–204.

    Google Scholar 

  42. 42.

    Bawden, D., In Warr, W.A. (Ed.) Chemical Structures 2. The International Language of Chemistry, Springer, Heidelberg, 1993, pp. 383–388.

    Google Scholar 

  43. 43.

    Taylor, R., J. Chem. Inf. Comput. Sci., 35 (1995) 59.

    CAS  Article  Google Scholar 

  44. 44.

    Holliday, J.D., Ranade, S.S. and Willett, P., Quant. Struct.-Act. Relatsh., 14 (1995) 501.

    CAS  Article  Google Scholar 

  45. 45.

    Hudson, B.D., Hyde, R.M., Rahr, E., Wood, J. and Osman, J., Quant. Struct.-Act. Relatsh., 15 (1996) 285.

    CAS  Article  Google Scholar 

  46. 46.

    Mason, J.S., McLay, I.M. and Lewis, R.A., In Dean, P.M., Jolies, G. and Newton, C.G. (Eds.) New Perspectives in Drug Design, Academic Press, London, 1994, pp. 225–253.

    Google Scholar 

  47. 47.

    Lewis, R.A. and Leach, A.R., J. Comput.-Aided Mol. Design, 8 (1994) 467.

    CAS  Article  Google Scholar 

  48. 48.

    Briem, H. and Kuntz, I.D., J. Med. Chem., 39 (1996) 3401.

    CAS  Article  PubMed  Google Scholar 

  49. 49.

    Young, S.S., Farmen, M. and Rusinko, A. ‘Random versus rational. Which is better for general compound screening?’, accessible via WWW at URL http://www.awod.com/-netsci/Issues/Aug96/feature3.html.

  50. 50.

    Cribbs, C., Menius, A., Cummins, D.J., Scoffin, R. and Young, S.S., Statistical Methods for Monomer Selection in Chemical Library Design, Paper presented at the 211th National Meeting of the American Chemical Society, 1996.

  51. 51.

    Boyd, S.M., Beverley, M., Norskov, L. and Hubbard, R.E., J. Comput.-Aided Mol. Design, 9 (1995) 417.

    CAS  Article  Google Scholar 

  52. 52.

    Bone, R.G.A. and Villar, H.O., J. Comput. Chem., 18 (1997) 86.

    CAS  Article  Google Scholar 

  53. 53.

    Turner, D.B., Tyrrell, S.M. and Willett, P., J. Chem. Inf. Comput. Sci., 37 (1997) 18.

    CAS  Article  Google Scholar 

  54. 54.

    Davies, K., In Chaiken, I.M. and Janda, K.D. (Eds.) Molecular Diversity and Combinatorial Chemistry. Libraries and Drug Discovery, American Chemical Society, Washington, DC, 1996, pp. 309–316.

    Google Scholar 

Download references

Author information

Affiliations

Authors

Corresponding author

Correspondence to Peter Willett.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Willett, P. Computational tools for the analysis of molecular diversity. Perspectives in Drug Discovery and Design 7, 1–11 (1996). https://doi.org/10.1007/BF03380178

Download citation

Key words

  • cluster-based compound selection
  • dissimilarity-based compound selection
  • molecular diversity
  • molecular similarity
  • partition-based compound selection