@inbook{12657b1811994426a18de9806152749f,
title = "NMR Metabolomics Protocols for Drug Discovery",
abstract = "Drug discovery is an extremely difficult and challenging endeavor with a very high failure rate. The task of identifying a drug that is safe, selective, and effective is a daunting proposition because disease biology is complex and highly variable across patients. Metabolomics enables the discovery of disease biomarkers, which provides insights into the molecular and metabolic basis of disease and may be used to assess treatment prognosis and outcome. In this regard, metabolomics has evolved to become an important component of the drug discovery process to resolve efficacy and toxicity issues and as a tool for precision medicine. A detailed description of an experimental protocol is presented that outlines the application of NMR metabolomics to the drug discovery pipeline. This includes (1) target identification by understanding the metabolic dysregulation in diseases, (2) predicting the mechanism of action of newly discovered or existing drug therapies, (3) and using metabolomics to screen a chemical lead to assess biological activity. Unlike other OMICS approaches, the metabolome is “fragile” and may be negatively impacted by improper sample collection, storage, and extraction procedures. Similarly, biologically irrelevant conclusions may result from incorrect data collection, preprocessing or processing procedures, or the erroneous use of univariate and multivariate statistical methods. These critical concerns are also addressed in the protocol.",
keywords = "Chemometrics, Drug discovery, Metabolomics, NMR",
author = "Fatema Bhinderwala and Robert Powers",
note = "Funding Information: This material is based upon work supported by the National Science Foundation under Grant Number (1660921). This work was supported in part by funding from the Redox Biology Center (P30 GM103335, NIGMS) and the Nebraska Center for Integrated Biomolecular Communication (P20 GM113126, NIGMS). The research was performed in facilities renovated with the support from the National Institutes of Health (RR015468-01). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. Publisher Copyright: {\textcopyright} Springer Science+Business Media, LLC, part of Springer Nature 2019.",
year = "2019",
doi = "10.1007/978-1-4939-9690-2_16",
language = "English (US)",
series = "Methods in Molecular Biology",
publisher = "Humana Press Inc.",
pages = "265--311",
booktitle = "Methods in Molecular Biology",
}