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Related Concept Videos

Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...
Targets for Drug Action: Overview01:26

Targets for Drug Action: Overview

Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
Receptors are either membrane-spanning or intracellular proteins, which upon binding a ligand, get activated and transmit the signal downstream to elicit a response. Drugs bind receptors, either mimicking the action of endogenous ligands or blocking the receptor activity to bring about a modified response. Nearly 35% of approved drugs target the G...
Drug Administration and Therapy Phases: Overview01:26

Drug Administration and Therapy Phases: Overview

Drugs, the chemical agents used in diagnosing, treating, or preventing diseases, undergo a four-phase process of development: pharmaceutic, pharmacokinetics, pharmacodynamics, and therapeutic.
The pharmaceutical phase focuses on leveraging the physicochemical properties of the drug to design and manufacture an effective product. Variants include orally administered tablets or capsules, topical creams or ointments, and parenteral-delivery solutions or emulsions.
The pharmacokinetic phase...
Principles of Drug Action01:24

Principles of Drug Action

Drugs are chemical substances that modify biological responses by interacting with macromolecular targets such as receptors, ion channels, transporters, and enzymes. Pharmacodynamics describes the course of action of drugs leading to the physiological effect at a specific site in the body.
Drugs can be agonists or antagonists. Like the endogenous ligands, agonists always bind and activate the target to produce a cellular response. Agonist binding induces a conformational change which in turn...
Pharmacokinetic–Pharmacodynamic Relationship: Problems01:24

Pharmacokinetic–Pharmacodynamic Relationship: Problems

The empirical approach to drug therapy optimization relies on correlating pharmacological response with administered dosage. Such an approach can be costly, time-consuming, and often yields poor correlation due to variables like formulation factors and drug elimination characteristics. A more precise approach correlates response with plasma drug concentration or the amount of drug in the body, rather than dosage. This is achieved through pharmacokinetic-pharmacodynamic (PK/PD) modeling, which...
Biopharmaceutical Factors Influencing Drug Product Design: Overview01:22

Biopharmaceutical Factors Influencing Drug Product Design: Overview

Rational drug product design integrates knowledge of the drug’s physicochemical properties, formulation components, manufacturing techniques, and intended route of administration. Each factor influences the drug’s performance, including how it is released, absorbed, and eliminated in the body.The physicochemical properties of a drug—such as solubility, stability, and particle size—affect its compatibility with excipients and the choice of dosage form. Excipients, though pharmacologically...

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Related Experiment Video

Updated: May 20, 2026

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
05:10

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

Rationalizing structure and target relationships between current drugs.

Ye Hu1, Jürgen Bajorath

  • 1Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Dahlmannstr. 2, 53113, Bonn, Germany.

The AAPS Journal
|July 25, 2012
PubMed
Summary
This summary is machine-generated.

Most drugs that target the same or similar proteins do not share structural similarities. Structurally related drugs often target different proteins, impacting drug discovery and polypharmacology.

Related Experiment Videos

Last Updated: May 20, 2026

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
05:10

Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System

Published on: December 11, 2016

Area of Science:

  • Medicinal Chemistry
  • Pharmacology
  • Computational Drug Discovery

Background:

  • Current drug discovery often assumes structural similarity correlates with shared targets.
  • Previous analyses indicated limited structural overlap among drugs targeting the same or overlapping targets.
  • Bioactive compounds showed different trends compared to drugs.

Purpose of the Study:

  • To investigate the detailed structure-target relationships of drugs and bioactive compounds.
  • To compare global analysis findings with local (target- or drug-based) analyses.
  • To rationalize the observed unexpected structure-target relationships.

Main Methods:

  • Global analysis of structure-target relationships for drugs and bioactive compounds.
  • Local analysis focusing on individual targets and individual drugs.
  • Comparison of target-based and drug-based relationship analyses.

Main Results:

  • Only a small fraction of drugs active against the same target share substructure or topology.
  • Structurally related drugs tend to target different proteins.
  • Target-based analysis showed ~14% structural relationship among drugs for a given target.
  • Drug-based analysis revealed ~72% of structurally related drugs have minimal target overlap (<20%).

Conclusions:

  • Local and global analyses consistently explain unexpected drug structure-target relationships.
  • Findings have implications for understanding ligand binding to drug targets.
  • Results inform the study of polypharmacology and drug design strategies.