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PREDICTIVE TOXICOLOGY - CHAPTER 11

TỔNG QUAN HỆ THỐNG EXPERT quá trình trao đổi chất, số lượng hóa chất sử dụng trong các quá trình công nghiệp và trong cuộc sống hàng ngày nhanh chóng tăng lên, cần phải đánh giá một ưu tiên tác động của chúng trên cơ thể con người và môi trường trở nên cực kỳ quan trọng. Hai loại tương tác hóa học có quan tâm đặc biệt. | 11 META An Expert System for the Prediction of Metabolic Transformations GILLES KLOPMAN MULTICASE Inc. Beachwood Ohio and Case Western Reserve University Cleveland Ohio U.S.A. ALEKSANDR SEDYKH Department of Chemistry Case Western Reserve University Cleveland Ohio U.S.A. 1. OVERVIEW OF METABOLISM EXPERT SYSTEMS As the number of chemicals used in industrial processes and in everyday life rapidly increases the need to assess a priori their impact on the human organism and the environment becomes critically important. Two kinds of chemical interactions are of particular concern. Firstly metabolic META refers to a copyrighted program owned by KCILLC. 415 2005 by Taylor Francis Group LLC 416 Klopman and Sedykh transformations in the human body and other relevant living organisms and secondly transformations under external factors i.e. sunlight hydrolysis atmospheric oxidation temperature irradiation electric and magnetic fields . If both types of interactions could be modeled the impact of any chemical on the biosphere could be predicted and if necessary controlled. Evidently the task of modeling human metabolism towers above all the others since the human body is the ultimate goal for most of the evaluations. Virtually any industrially produced chemical or its derivative has a chance to end up in the human organism. Thus the need of risk assessment and on the other hand demands of drug design make the tool for predicting human metabolism indispensable. For obvious ethical reasons the experimental data on various chemicals in regard to human metabolism is not as abundant as desirable. Hence animal models of human metabolism are extensively used. Accordingly the first application of the META expert system was to model xenobiotic metabolism of the common mammalian species 1 . 2. THE META EXPERT SYSTEM The META approach consists in compiling separate models called dictionaries for each system of interest whether it is a group of similar organisms or an environmental .