Metabolic Computing

Metabolomics has become a breakthrough technology in drug discovery and development, enabling total analysis of changes in metabolism associated with disease conditions and therapeutic intervention. Being a high-throughput technique, it facilitates qualitative and quantitative measurement of small-molecule metabolites and provides valuable information regarding pharmacological mechanisms, efficacy, toxicity, and biomarker identification. This chapter discusses the application of metabolomics to the drug discovery process, beginning from target selection and validation to testing at early clinical phases. Metabolomics facilitates optimization of treatment leads and interpretation of off-target activity by following disrupted metabolic pathways induced by candidate molecules. Metabolomics, applied in conjunction with contemporary analytical equipment such as NMR, LC-MS, and CE-MS, combined with bioinformatics tools such as MetaboAnalyst and MetaCore™, enables us to better understand drug action, drug distribution throughout the body, and why individuals vary in response to medications. Further, its application in systems pharmacology and integration with other biological information facilitates the acceleration of precision medicine endeavors toward the development of safer and more effective medicines. In general, metabolomics bridges genetics and physical characteristics, providing an effective means of enhancing the way we find new drugs.