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Related Concept Videos

Drug Discovery: Overview01:26

Drug Discovery: Overview

Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
Pharmacovigilance01:19

Pharmacovigilance

Post-marketing surveillance is a critical component of pharmaceutical regulation, often uncovering unanticipated adverse drug reactions (ADRs) once a drug is widely used over an extended period.
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In some cases, there...
Pharmacodynamics: Overview and Principles01:21

Pharmacodynamics: Overview and Principles

Pharmacodynamics is a scientific field that delves into drugs' intricate biochemical, cellular, and physiological effects on the human body. The study of pharmacodynamics helps us understand how drugs interact with the body and elicit various responses.
Most drugs' effects result from their interactions with drug receptors or targets within the body. These interactions trigger specific responses at the cellular or systemic level. Drug receptors can be found on the surfaces of cells or within...
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...
Types of Biopharmaceutical Studies: Controlled and Non-Controlled Approaches01:23

Types of Biopharmaceutical Studies: Controlled and Non-Controlled Approaches

Biopharmaceutical studies constitute a vital field aiming to enhance drug delivery methods and refine therapeutic approaches, drawing upon diverse interdisciplinary knowledge. In research methodologies, the choice between controlled and non-controlled studies significantly influences the study's reliability and accuracy.
Non-controlled studies, commonly employed for initial exploration, lack a control group, rendering them susceptible to biases and external influences. In contrast, controlled...
Prodrugs01:30

Prodrugs

Prodrugs are a class of pharmaceutical compounds that undergo a biotransformation process within the body to be converted into a pharmacologically active drug. Prodrugs are designed to improve the therapeutic properties of the parent drug, such as enhancing bioavailability, increasing stability, or reducing toxicity. The concept of prodrugs revolves around modifying the chemical structure of the original drug to make it more effective or convenient for administration.
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Updated: May 17, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
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Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro

Published on: September 26, 2025

How promiscuous are pharmaceutically relevant compounds? A data-driven assessment.

Ye Hu1, Jürgen Bajorath

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

The AAPS Journal
|October 24, 2012
PubMed
Summary
This summary is machine-generated.

Most bioactive compounds target a single protein or multiple related proteins. Truly promiscuous compounds acting across different target families are rare, suggesting a low probability of developing drugs with broad polypharmacological effects.

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Drug Repurposing Hypothesis Generation Using the "RE:fine Drugs" System
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Published on: December 11, 2016

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Last Updated: May 17, 2026

Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
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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 Biology

Background:

  • Growing recognition of target promiscuity in bioactive compounds.
  • Polypharmacology is increasingly important in drug discovery.

Purpose of the Study:

  • To analyze publicly available compound activity data.
  • To quantify the promiscuity of active compounds across human target families.

Main Methods:

  • Analysis of publicly available compound activity data.
  • Examination of medicinal chemistry sources.
  • Quantification of compound promiscuity across human target families.

Main Results:

  • 62% of compounds with high-confidence data target a single protein.
  • 36% of compounds act on multiple targets within the same family.
  • ~2% of compounds show promiscuity across different target families.

Conclusions:

  • Highly promiscuous bioactive compounds are rare.
  • Developing drugs targeting distinct protein families may have a low statistical probability.