Computational Toxicology

Chapter 7Cheminformatics in a Clinical Setting

Matthew D. Krasowski¹ and Sean Ekins²

¹Department of Pathology, University of Iowa Hospitals and Clinics, Iowa City, IA, USA

²Collaborations Pharmaceuticals, Inc., Raleigh, NC, USA

Chapter Menu

1. Introduction
2. Similarity Analysis Applied to Drug of Abuse/Toxicology Immunoassays
3. Similarity Analysis Applied to Therapeutic Drug Monitoring Immunoassays
4. Similarity Analysis Applied to Steroid Hormone Immunoassays
5. Cheminformatics Applied to “Designer Drugs”
6. Relevance to Antibody-Ligand Interactions
7. Conclusions and Future Directions

7.1 Introduction

Detection and measurement of drugs, drug metabolites, and steroid hormones in body fluids is commonly used in clinical medicine and forensic science [1–4]. For example, blood concentrations of steroid hormones such as cortisol, estradiol, progesterone, and testosterone assist in the evaluation of endocrinology and reproductive disorders. Detection of anabolic steroids that are potentially abused as performance-enhancing drugs is important in competitive athletics [5, 6]. Therapeutic drug monitoring (TDM) involves determination of serum/plasma concentrations of medications and/or metabolites to guide drug dosing and avoid toxicity [7]. Lastly, drug of abuse and toxicology (DOA/Tox) analyses are used widely in emergency medicine, management of patients on pain medications, competitive athletics, and forensics [8].

The two main technologies for clinical analysis of drug, drug metabolites, and ...