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Related Concept Videos

Interference: Path Lengths01:10

Interference: Path Lengths

Consider two sources of sound, that may or may not be in phase, emitting waves at a single frequency, and consider the frequencies to be the same.
Two special sources may be considered when they are in phase. This can be easily achieved by feeding the two sources from the same source. An example would be synchronizing the two speakers by feeding them with the same source, such as the sound waves produced by a tuning fork. This setup ensures that the two sources have the same frequency and are...
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Image-based Lagrangian Particle Tracking in Bed-load Experiments
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Published on: July 20, 2017

Leadhopping - and beyond.

Richard D Cramer1

  • 1Tripos, Inc., 2935 East Rodeo Park Drive, Santa Fe, NM 87505, USA. cramer@tripos.com.

Expert Opinion on Drug Discovery
|March 19, 2013
PubMed
Summary
This summary is machine-generated.

Leadhopping, a novel virtual screening approach, offers a convenient and effective way to discover new drug structures by focusing on detailed ligand shape similarity. This method accelerates drug optimization and predicts human off-target effects, making it suitable for laboratory chemists.

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • Traditional virtual screening methods for structural novelty include docking, pharmacophore, and 2D similarity searches.
  • These methods have limitations in capturing detailed ligand shape and facilitating rapid lead optimization.

Purpose of the Study:

  • To introduce and review leadhopping as a novel, convenient, and effective virtual screening strategy.
  • To highlight the advantages of leadhopping in exploring vast structural spaces and predicting off-target effects.

Main Methods:

  • Leadhopping methods emphasizing detailed ligand shape similarity.
  • Adaptation of leadhopping for accelerated lead optimization.
  • Application of leadhopping for forecasting human off-target pharmacological effects.

Main Results:

  • Leadhopping provides a more detailed similarity assessment than traditional pharmacophore approaches.
  • Leadhopping methods are robust, automatable, and suitable for direct use by laboratory chemists.
  • Leadhopping expands access to a vast structural space for drug discovery.

Conclusions:

  • Leadhopping represents a significant advancement in virtual screening for drug discovery.
  • The approach offers a streamlined and effective alternative for identifying novel chemical structures.
  • Leadhopping has the potential to accelerate the drug development pipeline and improve safety predictions.