Analytical Pharmacology: How Numbers Can Guide Drug Discovery

The unique ways in which pharmacological data compares to mathematical models are described. Examples show that insights into agonist action (prediction of agonism in vivo) and antagonist mechanism of action (orthosteric vs allosteric) can be gained that assist in the candidate selection process for new drugs in drug discovery and development efforts. In addition, the impact of component processes on complex physiological systems can be delineated, such as the effects of the hepatic system on whole body clearance in pharmacokinetics and prediction of drug-drug interactions. Finally, models are instrumental in the procurement of universal drug parameters that can be used in medicinal chemistry-based structure-activity relationships. The revitalization of these ideas under the banner of "Analytical Pharmacology" may serve to re-emphasize these concepts over qualitative description and lead to a better foundation for drug discovery.