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Related Concept Videos

Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding Sites02:40

Ligand Binding Sites

Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence the...
Ligand Binding and Linkage00:49

Ligand Binding and Linkage

Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked.  In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence the...
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...
The Equilibrium Binding Constant and Binding Strength02:18

The Equilibrium Binding Constant and Binding Strength

The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:

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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
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Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source

Published on: May 29, 2021

Structure-based virtual ligand screening: recent success stories.

Bruno O Villoutreix1, Richard Eudes, Maria A Miteva

  • 1INSERM U973, University Paris 7, 75013 Paris, France. bruno.villoutreix@inserm.fr

Combinatorial Chemistry & High Throughput Screening
|December 23, 2009
PubMed
Summary
This summary is machine-generated.

Structure-based virtual ligand screening is a key computational method for drug discovery. This review highlights its applications and resources for implementing screening platforms, showcasing recent successes in identifying drug candidates.

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Area of Science:

  • Computational chemistry and cheminformatics
  • Drug discovery and development
  • Bioinformatics and computational biology

Background:

  • Computational methods are integral to modern health science research.
  • Virtual ligand screening (VLS) is an established technique for identifying and optimizing drug leads.
  • Structure-based VLS utilizes target structures for screening compound libraries.

Purpose of the Study:

  • To review structure-based virtual ligand screening (SB-VLS) methodologies.
  • To provide resources for establishing SB-VLS platforms.
  • To showcase recent successes and identify areas for improvement in SB-VLS.

Main Methods:

  • Introduction to structure-based virtual ligand screening principles.
  • Discussion of compound collections and target preparation strategies.
  • Analysis of seventeen case studies using in silico screening methods.

Main Results:

  • SB-VLS has been successfully applied using experimental structures (X-ray crystallography) and homology models.
  • Applications span diverse target classes, including enzyme inhibitors and modulators of macromolecular interactions.
  • Seventeen recent success stories demonstrate the efficacy of receptor-based in silico methods.

Conclusions:

  • Virtual ligand screening is a powerful tool in modern drug discovery.
  • The review provides practical resources and highlights successful applications.
  • Opportunities exist for further advancements in SB-VLS techniques and applications.