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QSAR in Environmental Toxicology - II pp 71–81Cite as

Metabolexpert: An Expert System for Predicting Metabolism of Substances

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Abstract

An expert system for simulation of the metabolic fate of substances in humans is presented and exemplified by metabolism of chloramphenicol analogues. The system uses first-order logic and automatic theorem-prover to infer qualitative biological data, thus complementing the quantitative world of QSAR. It uses empirical knowledge of chemists involved in metabolism research. By giving estimates of the expected metabolic routes and metabolites of an administered subtance, METABOLEXPERT will help to orient researchers who are not expert in drug metabolism. METABOLEXPERT runs on an IBM AT with 640 Kbyte core memory, a 10 Mbyte hard disk, graphics card and colour monitor.

Keywords

  • Expert system
  • softdrug
  • prodrug
  • metabolism
  • computer system
  • chloramphenicol

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  • DOI: 10.1007/978-94-009-3937-0_7
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References

  • ARITY . 1986. The Arity/Prolog Programming Language. Arity Co., Concord, MA, U.S.A.

    Google Scholar 

  • Bodor, N. 1984. Med. Res. Rev. 4: 449–468.

    CrossRef  CAS  Google Scholar 

  • Chang, C.L. and Lee, R.C.T. 1973. Logic and Mechanical Theorem Proving. Academic Press, New York, 157 p.

    Google Scholar 

  • Darvas, F., Futo, I. and Szeredi, P. 1978. Some application of theorem-proving based machine intelligence in QSAR: Automatic calculation of molecular properties and automatic interpretation of quantitative structure-activity relationships. In Proc. Symp. Chem. Struct-Biol. Act., Quant. Approaches, Franke, R. (Ed.), Akademie Verlag, Berlin, pp. 251–256.

    Google Scholar 

  • Darvas, F., Futo, I. and Szeredi, P. 1978. Logic-based program system for predicting drug interaction. Int. J. Bio-Med. Comp. 9: 259–271.

    CrossRef  CAS  Google Scholar 

  • Darvas, F. 1983. Computer-Assisted Prediction of Biological Activity. Candidate Work presented at the Hung. Acad. Sci., Budapest, 28 October, 1983, 107 p.

    Google Scholar 

  • Darvas, F. 1986. System Conception of PROSOFTDRUG. Compudrug Ltd., Budapest, 138 p.

    Google Scholar 

  • Futo, I., Darvas, F. and Szeredi, P. 1979. Theapplication of PROLOG to the development of QAand DBM systems. In Logic and Data Base, Minker, J. (Ed.), Plenum Press, New York, pp. 347–376.

    Google Scholar 

  • Graff, Z. 1986. Generation of Supergraph for PROSOFTDRUG. Master Thesis. L. Eotvos University, Faculty of Natural Science, Department of Computational Science, Budapest, May 1986.

    Google Scholar 

  • Hansch, C. and Fujita, T. 1964. Quantitative structure-activity analysis. A method for the correlation of biological activity and chemical structure. J. Amer. Chem. Soc. 86:1616–1626.

    CAS  Google Scholar 

  • Kowalski, R. 1979. Logic for Problem Solving. North-Holland, New York, 278 p.

    Google Scholar 

  • LABSWARE. 1986. Labsware Manual, Version 5.0. CompuDrug Ltd, Budapest, Hungary.

    Google Scholar 

  • MPROLOG 1985. MPROLOG Documentation, Release 2.1. Logicware Inc., Toronto, Canada, SZKI, Budapest, Hungary, 156 p.

    Google Scholar 

  • Pfeifer, S. 1979. Biotransformation von Arzneimitteln. Vol. 3, VEB Verlag Volk und Gesundheit, Berlin, p. 130.

    Google Scholar 

  • Testa, B. and Jenner, P. 1976. Drug Metabolism: Chemical and Biochemical Aspects, M. Dekker Inc., New York, 500 p.

    Google Scholar 

  • TPROLOG. 1985. TPROLOG Users Manual. SZKI, Budapest, Hungary.

    Google Scholar 

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Author information

Authors and Affiliations

  1. CompuDrug Ltd, Furst Sandor u. 5, 1136, Budapest, Hungary

    Ferenc Darvas

Authors
  1. Ferenc Darvas
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Editor information

Editors and Affiliations

  1. National Water Research Institute, Canada Centre for Inland Waters, Burlington, Ontario, Canada

    Klaus L. E. Kaiser

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© 1987 D. Reidel Publishing Company

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Darvas, F. (1987). Metabolexpert: An Expert System for Predicting Metabolism of Substances. In: Kaiser, K.L.E. (eds) QSAR in Environmental Toxicology - II. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3937-0_7

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  • DOI: https://doi.org/10.1007/978-94-009-3937-0_7

  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-010-8246-4

  • Online ISBN: 978-94-009-3937-0

  • eBook Packages: Springer Book Archive