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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...
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...
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...
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:
Protein-protein Interfaces02:04

Protein-protein Interfaces

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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Related Experiment Video

Updated: May 29, 2026

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

Published on: May 27, 2021

ChEMBL: a large-scale bioactivity database for drug discovery.

Anna Gaulton1, Louisa J Bellis, A Patricia Bento

  • 1EMBL-European Bioinformatics Institute, Wellcome Trust Genome Campus, Hinxton, Cambridgeshire CB10 1SD, UK.

Nucleic Acids Research
|September 28, 2011
PubMed
Summary

ChEMBL is an Open Data database providing drug discovery data. It contains millions of bioactivity measurements for compounds and protein targets, supporting chemical biology research.

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Last Updated: May 29, 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:

  • Drug discovery and development
  • Chemical biology
  • Bioinformatics

Background:

  • The ChEMBL database aggregates drug-like bioactive compound data.
  • It includes binding, functional, and ADMET information crucial for drug discovery.

Purpose of the Study:

  • To provide a comprehensive, manually curated, and standardized open data resource for drug discovery research.
  • To support a wide range of chemical biology and drug discovery challenges.

Main Methods:

  • Manual abstraction of data from primary scientific literature.
  • Data curation and standardization to ensure quality and utility.
  • Integration of binding, functional, and ADMET information.

Main Results:

  • The database currently houses over 5.4 million bioactivity measurements.
  • Data covers more than 1 million unique compounds and 5200 protein targets.
  • Accessible via web interface, data downloads, and web services.

Conclusions:

  • ChEMBL serves as a valuable, high-quality open data resource for the drug discovery community.
  • Facilitates research in chemical biology and the development of new therapeutics.