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Related Concept Videos

Introduction to Functional Groups02:08

Introduction to Functional Groups

38.1K

Functional groups are group of atoms with specific chemical properties that occur within organic molecules and sometimes denoted as “R”. Functional groups are found along the carbon backbone of macromolecules can form chains or rings of carbon atoms. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.  
Types of common functional groups
The table below summarizes some of the major functional groups in organic chemistry....
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Functional Groups02:45

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Functional groups are a group of atoms with characteristic properties, which when linked to the carbon skeleton of a molecule, alter the properties of that molecule. For example, the presence of certain functional groups on a molecule will make them hydrophilic, whereas others will make them hydrophobic. These functional groups are an indispensable part of organic chemistry and important components of biological molecules, such as carbohydrates, proteins, lipids, and nucleic acids. Each...
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Overview of Advanced Functional Groups02:22

Overview of Advanced Functional Groups

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Functional groups are groups of atoms with specific chemical properties that occur within organic molecules and are sometimes denoted as “R”. Functional groups can “functionalize” a compound by enabling it to adopt different physical and chemical properties.
Types of Advanced Functional Groups
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Overview of Functional Groups01:19

Overview of Functional Groups

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Functional groups are a group of atoms with characteristic properties, which when linked to the carbon skeleton of a molecule, alter the properties of that molecule. For example, certain functional groups will make a molecule hydrophilic, whereas others will make them hydrophobic. These functional groups are an indispensable part of organic chemistry and important components of biological molecules, such as carbohydrates, proteins, lipids, and nucleic acids. Each functional group is a unique...
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Computational functional group mapping for drug discovery.

Olgun Guvench1

  • 1SilcsBio, LLC, 8 Market Street, Suite 300, Baltimore, MD 21202, USA.

Drug Discovery Today
|July 10, 2016
PubMed
Summary
This summary is machine-generated.

Computational functional group mapping (cFGM) offers atomic-resolution 3D affinity maps for drug discovery. This method aids medicinal chemists in designing novel drug candidates and optimizing existing ones by visualizing functional group interactions.

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Area of Science:

  • Drug Discovery and Medicinal Chemistry
  • Computational Chemistry
  • Structural Biology

Background:

  • Existing drug discovery methods rely on experimental and computational approaches.
  • Computational functional group mapping (cFGM) is an emerging technique.
  • cFGM complements current structure-based drug discovery strategies.

Purpose of the Study:

  • To review recent advances in computational functional group mapping (cFGM).
  • To highlight the unique information content of cFGM for ligand design.
  • To emphasize cFGM's potential in facilitating structure-based ligand design.

Main Methods:

  • cFGM generates atomic-resolution 3D maps of functional group affinities for protein targets.
  • These maps visualize the binding potential of chemical moieties.
  • The approach allows for intuitive and interactive visualization by medicinal chemists.

Main Results:

  • cFGM provides comprehensive insights into functional group contributions to binding.
  • The maps inform the selection of functional groups for desired affinity, specificity, and pharmacokinetic properties.
  • cFGM aids in both optimizing existing drug candidates and designing novel ones.

Conclusions:

  • cFGM is a high-impact method complementing traditional drug discovery.
  • The technique offers unique information for rational ligand design.
  • cFGM has the potential to broadly facilitate structure-based ligand design.