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Classification scheme for the design of serine protease targeted compound libraries

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Abstract

The development of a scoring scheme for the classification of molecules into serine protease (SP) actives and inactives is described. The method employed a set of pre-selected descriptors for encoding the molecular structures, and a trained neural network for classifying the molecules. The molecular requirements were profiled and validated by using available databases of SP- and non-SP-active agents [1,439 diverse SP-active molecules, and 5,131 diverse non-SP-active molecules from the Ensemble Database (Prous Science, 2002)] and Sensitivity Analysis. The method enables an efficient qualification or disqualification of a molecule as a potential serine protease ligand. It represents a useful tool for constraining the size of virtual libraries that will help accelerate the development of new serine protease active drugs.

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References

  1. Leung, D., Abbenante, G. and Fairlie, D.P., J. Med. Chem., 43 (2000) 305.

    Google Scholar 

  2. Fairlie, D.P., Tyndall, J.D.A., Reid, R.C., Wong, A.K., Abbenante, G., Scanlon, M.J., March, D.R., Bergman, D.A., Chai, C.L.L. and Burkett, B.A., J. Med. Chem., 43 (2000) 1271.

    Google Scholar 

  3. Tyndall, J.D.A. and Fairlie, D.P., J. Mol. Recognit., 12 (1999) 1.

    Google Scholar 

  4. Andreasen, P.A., Kjoller, L., Christensen, L. and Duffy, M.J., Int. J. Cancer, 72 (1997) 1.

    Google Scholar 

  5. Henkin, J. Annu. Rep. Med. Chem., 28 (1993) 151.

    Google Scholar 

  6. Ajay, Bemis, G.W. and Murcko, M.A., J. Med. Chem., 42 (1999) 4942.

  7. Balakin, K.V., Tkachenko, S.E., Lang, S.A., Okun, I., Ivashchenko, A.A. and Savchuk, N.P., J. Chem. Inf. Comput. Sci., 42 (2002), in press.

  8. LeCun, Y., Denker, J.S. and Solla, S.A., In Touretzky, D. (Ed.), Advances in Neural Information Processing Systems, Morgan Kaufmann, San Mateo, CA, 1990, pp. 598–605.

    Google Scholar 

  9. Sadowski, J. and Kubinyi, H., J.Med. Chem., 41 (1998) 3325.

  10. Ajay, A., Walters, W.P. and Murcko, M.A., J. Med. Chem., 41 (1998) 3314.

    Google Scholar 

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Authors and Affiliations

  1. Chemical Diversity Labs, Inc., 11558 Sorrento Valley Road, San Diego, CA, 92121, USA

    Stanley A. Lang, Andrey V. Kozyukov, Konstantin V. Balakin, Andrey V. Skorenko, Andrey A. Ivashchenko & Nikolay P. Savchuk

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  1. Stanley A. Lang
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  2. Andrey V. Kozyukov
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  3. Konstantin V. Balakin
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  4. Andrey V. Skorenko
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  5. Andrey A. Ivashchenko
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  6. Nikolay P. Savchuk
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Lang, S.A., Kozyukov, A.V., Balakin, K.V. et al. Classification scheme for the design of serine protease targeted compound libraries. J Comput Aided Mol Des 16, 803–807 (2002). https://doi.org/10.1023/A:1023832728547

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  • DOI: https://doi.org/10.1023/A:1023832728547

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