It is widely acknowledged that animal models are not always accurate predictors of the effects of a substance on humans, other animals or the environment, and many compounds fail to translate to the clinic because of this. This attrition limits the development of safe and effective new chemical entities (NCEs) and therapeutics and is a major financial burden, providing significant incentive to develop an in silico platform that can inform researchers as to the most appropriate model system (if any) for investigating the efficacy or toxicity of a given compound.
Moleculomics offer structurally-based whole proteome lead discovery, toxicity screening and protein network identification. These tools have been integrated for the purpose of developing a cross-species comparative in silico platform (CRISP) prototype that can be used to compare activities of key liver proteins and downstream metabolic and signalling pathways across different species. This facilitates the identification of target proteins that share high structural homology across mouse, rat and human liver and those that share broad structural homology but may possess critical structural differences affecting activity/specificity.
CRISP defines the potential of a small molecule compound to interact with metabolically crucial liver enzymes and receptors across a range of different species. Understanding the differences in structure, binding function and metabolic pathway effects of major biological importance across different organisms will enable informed selection of the most appropriate animal model. It will also facilitate the elimination of tests where the animal model used would provide a poor representation of human biochemistry.
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