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Related Concept Videos

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
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...
Chemical Bonds02:40

Chemical Bonds


Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
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...

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Updated: May 11, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

The ChEMBL database as linked open data.

Egon L Willighagen1, Andra Waagmeester, Ola Spjuth

  • 1Department of Bioinformatics - BiGCaT, Maastricht University, P,O, Box 616, UNS50 Box 19, NL-6200 MD, Maastricht, The Netherlands. egon.willighagen@maastrichtuniversity.nl.

Journal of Cheminformatics
|May 10, 2013
PubMed
Summary
This summary is machine-generated.

ChEMBL database data is now available as Linked Data using Resource Description Framework (RDF) triples. This enhances data integration and enables semantic web cheminformatics applications.

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A Data Integration Workflow to Identify Drug Combinations Targeting Synthetic Lethal Interactions
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A Data Integration Workflow to Identify Drug Combinations Targeting Synthetic Lethal Interactions

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Related Experiment Videos

Last Updated: May 11, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
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Published on: June 6, 2025

A Data Integration Workflow to Identify Drug Combinations Targeting Synthetic Lethal Interactions
07:40

A Data Integration Workflow to Identify Drug Combinations Targeting Synthetic Lethal Interactions

Published on: May 27, 2021

Area of Science:

  • Cheminformatics
  • Semantic Web Technologies
  • Data Integration

Background:

  • Linked Data principles facilitate web resource integration via Resource Description Framework (RDF) and Uniform Resource Identifiers (URIs).
  • RDF enables machine-readable data and scalable inference through extensible vocabularies.

Purpose of the Study:

  • To describe recent advancements in converting the ChEMBL database to RDF.
  • To showcase enhanced data exposure and integration capabilities of the updated ChEMBL-RDF.

Main Methods:

  • Conversion of ChEMBL database content into RDF triples.
  • Utilization of recent ontologies (CHEMINF, CiTO) for data representation.
  • Exposure of data as dereferenceable Linked Data.

Main Results:

  • The updated ChEMBL-RDF version exposes more database information.
  • Demonstrated integration with external resources like Bio2RDF, Chem2Bio2RDF, and ChemSpider.
  • Showcased querying capabilities using standard ontologies.

Conclusions:

  • Open standards and ontologies effectively link the ChEMBL database with other resources.
  • ChEMBL-RDF provides a foundation for integrated semantic web cheminformatics applications.
  • Enabled advanced applications such as decision support systems.