Intermediate computer metabolism

A number of reports also describe the prediction of mechanism-based inhibition (MBI) [17,18]. In this type of model, MBI is determined in part by spectral shift and inactivation kinetics. Jones et al. applied computational pharmacophores, recursive partitioning and logistic regression in attempts to predict metabolic intermediate complex (MIC) formation from structural inputs [17]. The development of models that accurately predict MIC formation will provide another tool to help reduce the overall risk of DDI [19]. 

Jones, D.R., Ekins, S., Li, L. and Hall, S.D. (2007) Computational approaches that predict metabolic intermediate complex formation with CYP3A4 ( + b5). Drug Metabolism and Disposition The Biolo ccd Fate of Chemicals, 35, 1466-1475. 

Fig. 5. The pool sizes and rates of metabolism of key N containing intermediates during the assimilation of [ N]HJ by Lemna. The numbers in square boxes show the computed pool sizes (mmol/g fresh weight) and the annotations on the arrows the estimated transfer coefficients (nmol/min/g fresh weight). Quantities marked are estimates based on balancing synthesis and evolution rather than isotopic labeling. Arrows with broken lines indicate the rates required to maintain the pools in steady state growth. (Reproduced with permission from Rhodes et al. 1979.)...

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