Book chapter
Cheminformatics in a Clinical Setting
Computational Toxicology, pp.175-209
John Wiley & Sons, Inc
02/27/2018
DOI: 10.1002/9781119282594.ch7
Abstract
This chapter reviews the application of computational methods for understanding and predicting immunoassay cross‐reactivity, using this as a model system for applying cheminformatics to a clinical application. Therapeutic drug monitoring (TDM) involves the determination of serum/plasma concentrations of medications and/or metabolites to guide drug dosing and avoid toxicity. Analysis of drugs and drug metabolites in body fluids for TDM frequently used immunoassays. Immunoassays are frequently used in the clinical setting for quantitation of blood and urine concentrations of steroid hormones such as cortisol, estradiol, and testosterone. The computational studies with steroid hormone immunoassays demonstrated that 2D similarity measurements can narrow the search for strongly cross‐reactive compounds, all of which had high similarity coefficients. The heterogeneity of antibody‐ligand molecular interactions undoubtedly underlies some of the observed variation in cross‐reactivity of marketed immunoassays for the drug of abuse and toxicology (DOA/Tox) and steroid hormones.
Details
- Title: Subtitle
- Cheminformatics in a Clinical Setting
- Creators
- Matthew D Krasowski - University of Iowa Hospitals and ClinicsSean Ekins - Collaborations Pharmaceuticals (United States)
- Resource Type
- Book chapter
- Publication Details
- Computational Toxicology, pp.175-209
- DOI
- 10.1002/9781119282594.ch7
- Publisher
- John Wiley & Sons, Inc; Hoboken, NJ, USA
- Number of pages
- 36
- Language
- English
- Date published
- 02/27/2018
- Academic Unit
- Pathology
- Record Identifier
- 9984186660102771
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