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.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
ARITY . 1986. The Arity/Prolog Programming Language. Arity Co., Concord, MA, U.S.A.
Bodor, N. 1984. Med. Res. Rev. 4: 449–468.
Chang, C.L. and Lee, R.C.T. 1973. Logic and Mechanical Theorem Proving. Academic Press, New York, 157 p.
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.
Darvas, F., Futo, I. and Szeredi, P. 1978. Logic-based program system for predicting drug interaction. Int. J. Bio-Med. Comp. 9: 259–271.
Darvas, F. 1983. Computer-Assisted Prediction of Biological Activity. Candidate Work presented at the Hung. Acad. Sci., Budapest, 28 October, 1983, 107 p.
Darvas, F. 1986. System Conception of PROSOFTDRUG. Compudrug Ltd., Budapest, 138 p.
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.
Graff, Z. 1986. Generation of Supergraph for PROSOFTDRUG. Master Thesis. L. Eotvos University, Faculty of Natural Science, Department of Computational Science, Budapest, May 1986.
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.
Kowalski, R. 1979. Logic for Problem Solving. North-Holland, New York, 278 p.
LABSWARE. 1986. Labsware Manual, Version 5.0. CompuDrug Ltd, Budapest, Hungary.
MPROLOG 1985. MPROLOG Documentation, Release 2.1. Logicware Inc., Toronto, Canada, SZKI, Budapest, Hungary, 156 p.
Pfeifer, S. 1979. Biotransformation von Arzneimitteln. Vol. 3, VEB Verlag Volk und Gesundheit, Berlin, p. 130.
Testa, B. and Jenner, P. 1976. Drug Metabolism: Chemical and Biochemical Aspects, M. Dekker Inc., New York, 500 p.
TPROLOG. 1985. TPROLOG Users Manual. SZKI, Budapest, Hungary.
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1987 D. Reidel Publishing Company
About this paper
Cite this paper
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
Download citation
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