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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...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
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:
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...

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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery
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Nano-Differential Scanning Fluorimetry for Screening in Fragment-based Lead Discovery

Published on: May 16, 2021

Molecular fields in ligand discovery.

Paul J Gane1, A W Edith Chan

  • 1Medicinal Chemistry, Wolfson Institute for Biomedical Research, University College London, London, UK.

Methods in Molecular Biology (Clifton, N.J.)
|June 5, 2013
PubMed
Summary
This summary is machine-generated.

Discovering novel biologically active small molecules is feasible for smaller labs using virtual screening. Molecular field methods help identify potential drug candidates by assessing molecular interactions.

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Area of Science:

  • Biochemistry
  • Medicinal Chemistry
  • Computational Chemistry

Background:

  • Small molecule discovery is crucial for biological research and early-stage drug development.
  • Academic and small biotechnology labs can now pursue novel biologically active small molecules.
  • Virtual screening software facilitates the identification of potential drug candidates from large molecular libraries.

Purpose of the Study:

  • To explore the principles and applications of molecular field methods.
  • To demonstrate how molecular field methods can identify novel ligands.
  • To showcase the use of molecular field methods in expanding ligand series for therapeutic development.

Main Methods:

  • Utilizing specialized virtual screening software to filter molecular libraries.
  • Applying molecular field methods to assess potential small molecule interactions.
  • Analyzing molecular field-based measures of interaction capability and similarity.

Main Results:

  • Identification of novel ligands through molecular field analysis.
  • Expansion of existing ligand series for potential therapeutic applications.
  • Demonstration of the viability of molecular field methods in drug discovery.

Conclusions:

  • Molecular field methods are effective for discovering novel biologically active small molecules.
  • These methods enable the expansion of ligand series for future therapies.
  • Small laboratories can leverage these techniques for drug discovery and biological research.