Computational approaches to analyse and predict small molecule transport and distribution at cellular and subcellular levels

摘要: Quantitative structure-activity relationship (QSAR) studies and mechanistic mathematical modeling approaches have been independently employed for analysing predicting the transport distribution of small molecule chemical agents in living organisms. Both these computational useful interpreting experiments measuring properties agents, vitro vivo. Nevertheless, cell-based pharmacokinetic models especially to guide design probing molecular pathways underlying phenomena. Unlike QSAR models, can be integrated from microscopic macroscopic levels, analyse spatiotemporal dynamics intracellular organelles whole organs, well beyond training data sets upon which are based. Based on differential equations, also with other equations-based systems biology biochemical networks or signaling pathways. Although origin evolution aimed at drug has occurred biology, we propose that incorporation into a framework is logical next step advancement pharmacology research.