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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...
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Advances in genomics have profoundly influenced drug discovery by increasing both the speed and accuracy of pharmaceutical development. Pharmacogenomics, which examines how genetic variation influences drug response, facilitates the identification of novel therapeutic targets and enables patient stratification for personalized treatment. These strategies contribute to improved drug efficacy, minimized adverse effects, and more efficient clinical trial design.Mapping genetic differences...
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Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a polypeptide...

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Pharmacophore Modeling for Targets with Extensive Ligand Libraries: A Case Study on SARS-CoV-2 Mpro
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Identifying and characterizing promiscuous targets: implications for virtual screening.

Violeta I Pérez-Nueno1, David W Ritchie

  • 1INRIA Nancy -- Grand Est, Vandoeuvre-lès-Nancy, France. violeta.pereznueno@inria.fr

Expert Opinion on Drug Discovery
|April 4, 2012
PubMed
Summary
This summary is machine-generated.

Virtual screening (VS) using ligand-based shape matching is common, but choosing query compounds and conformations for promiscuous targets remains a challenge. New methods are needed to account for multiple binding modes in drug discovery.

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Last Updated: May 23, 2026

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Biosensor-based High Throughput Biopanning and Bioinformatics Analysis Strategy for the Global Validation of Drug-protein Interactions

Published on: December 1, 2020

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Pharmacology

Background:

  • Ligand-based shape matching is a popular virtual screening (VS) technique.
  • Choosing appropriate query compounds and conformations for VS is a significant challenge.
  • Promiscuous targets, which bind multiple ligand families, complicate conventional VS approaches assuming a single binding mode.

Purpose of the Study:

  • To discuss the concept of target promiscuity in virtual drug screening.
  • To analyze examples of promiscuous targets and their implications for drug discovery.
  • To investigate the impact of query conformation on shape-based VS performance.

Main Methods:

  • Discussion of target promiscuity in virtual screening.
  • Analysis of promiscuous target examples.
  • Evaluation of query conformation impact on shape-based VS.
  • Exploration of consensus shape clustering for improved VS.

Main Results:

  • Promiscuous targets and ligands are more common than previously assumed.
  • Target promiscuity necessitates adjustments to practical VS protocols.
  • Query conformation significantly impacts shape-based VS performance.

Conclusions:

  • Polypharmacology is increasingly relevant in drug discovery, presenting both challenges and opportunities.
  • Understanding and exploiting target promiscuity are crucial for effective drug discovery.
  • Development of advanced computational techniques is needed to identify promiscuous targets on a genomic scale.