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Coping The Challenge of Mutagenes Discovery with GUHA+/- for Windows

Part of the Lecture Notes in Computer Science book series (LNAI,volume 1967)

Abstract

The famous mutagenity data set of 230 compounds [1] encoded by topological descriptors [2] was processed by GUHA method.

Basic ideas of GUHA (General Unary Hypotheses Automaton) method were given in [3] already in 1966. The aim of GUHA method is to generate hypotheses on relations among properties of the objects which are in some sense interesting.

The hypothesis is generally composed of two parts: antecedent (A) and succedent (S). Antecedent and succedent are tied together by so called generalized quantifier, which describes the relation between them. Given antecedent and succedent, frequencies of four possible combinations can be computed and expressed in compressed form as so called four-fold table (ff-table):

Keywords

  • Nitro Compound
  • Generalize Quantifier
  • Topological Index
  • Topological Descriptor
  • Molecular Orbital Energy

These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

  1. Debnath, A. K., Lopez de Compadre, R. L., Debnath, G., Schusterman, A. J., Hansch, C: Structure-Activity Relationship of Mutagenic Aromatic and Heteroaromatic Nitro Compounds. Correlation with molecular orbital energies and hydrophobicity, Journal of Medicinal Chemistry 34 (2), 786–797, 1991

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  2. Balaban, A.I., Chiriac, A., Motoc I., Simon, Z.: Steric Fit in Quantitative Structure-Activity Relationships, Springer Verlag, Berlin 1980

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  3. Chytil, M., Hajek, P., Havel, I.: The GUHA method of automated hypotheses generation, Computing, 293–308, 1966

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  4. Zak, P., Halova, J.: Mutagenes Discovery Using PC GUHA Software System In: S. Arikawa, K. Furukawa (Eds): Proceedings of The Second International Conference on Discovery Science 1999-Tokio (Waseda University), Lecture Notes in Computer Science, LNCS 1721 Springer Verlag Berlin, Heidelberg, New York, Tokio 1999

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  5. Zak, P., Halova, J.: Coping Discovery Challenge of Mutagenes Discovery GUHA +/-for Windows, KDD Challenge 2000 technology spotlight paper, 55-60, The Fourth Pacific-Asia Conference on Knowledge Discovery and Data Mining, International Workshop on KDD Challenge on Real-world Data, Kyoto 2000

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  6. Honzikova, Z.: GUHA +/-User’s guide, manual for GUHA +/-software package 1999

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  7. Hajek, P., Havranek, T.: Mechanizing Hypotheses Formation. Mathematical Foundations for a General Theory. Springer Verlag, Berlin-Heidelberg-New York 1998

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© 2000 Springer-Verlag Berlin Heidelberg

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Zak, P., Halova, J. (2000). Coping The Challenge of Mutagenes Discovery with GUHA+/- for Windows. In: Arikawa, S., Morishita, S. (eds) Discovery Science. DS 2000. Lecture Notes in Computer Science(), vol 1967. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-44418-1_25

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  • DOI: https://doi.org/10.1007/3-540-44418-1_25

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  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-41352-3

  • Online ISBN: 978-3-540-44418-3

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