Biosimulation

Introduction—All Change Lifting the Data Fog Knowing What We Know Power and Predictive Biosimulation... 

Predictive biosimulation is the use of computer modeling to put all the pieces of the biological puzzle together in a dynamic model that shows how they interact and work as a whole (see Chapters 6 and 22). It goes hand in hand with high-performance computing because it requires enormous computing resources. 

In the chemical system studied biosimulator catalyzes two interrelated (catalase and monooxygenase) reactions, which are synchronized and proceed according to the following mechanisms ... 

The above indicates the importance of specific requirements to the synthesis of enzyme biosimulators. 

Biosimulation in Drug Development. Edited by Martin Bertau, Erik Mosekilde, and Hans V. Westerhoff Copyright 2008 WILEY-VCH Verlag GmbH Co. KGaA, Weinheim ISBN 978-3-527-31699-1... 

Clinical trial simulation or computer-assisted trial design or biosimulation is not a revolutionary technique. Computer simulation has been used in the automotive... 

Schaefer et al. Biosimulation in Chemical Drug Development. Chapter 17 in this book. 

It is of utmost importance that the scientific community acts according to ethical standards when clinical trials and animal tests are unavoidable. Implementation of biosimulation into the drug approval process is a great step towards this objective. 

Fig. 3.1 Abstraction of substrate properties to common chemical principles is one of the basic concepts of the biosimulation approach (chemical abstraction). From the xenobiotic substrate molecule strategic positions for enzymatic attack are identified, since it is these that represent the reaction profile of a chemical compound in biological systems. The reaction profile determines regio-, chemo-, and stereoselectivity of enzymatic conversions. For these reasons model substrates representing the functionalities...

Fig. 3.3 Representative biotransformations serve as a basis for the development of a biosimulation-based approach. Model substrates for studying drug metabolism in the model eukaryote Saccharomyces cerevisiae ethyl acetoacetate (1), ethyl 4-chloro-acetoacetate (2) and ethyl 4,4,4-trifluoro-acetoacetate (3).

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