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Related Concept Videos

IR Frequency Region: Fingerprint Region01:03

IR Frequency Region: Fingerprint Region

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IR spectra are divided into two main regions: the diagnostic region and the fingerprint region. The diagnostic region of the spectrum lies above 1500 cm−1. The absorptions resulting from single-bond vibrations of the N–H, C–H, and O–H stretch at higher wavenumbers and appear on the left side of the spectrum. The stretching absorptions of the C≡C and C≡N occur between 2100–2300 cm−1. In contrast, those arising from stretching absorptions of the...
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Shape and Texture of Coarse Aggregate01:25

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Aggregate shape is classified based on the relative sharpness or roundness of the edges and corners. This classification includes categories like rounded, angular, elongated, and flaky, each with specific characteristics. Rounded aggregates, fully shaped by attrition, are typical of river or seashore gravel, while angular aggregates, such as crushed rock, have well-defined edges. Aggregates that are elongated and flaky are less desirable, as they can reduce the workability and strength of...
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Classifying shape coverage in fragment libraries using a fingerprinting approach.

Christine M Richardson1, Michael J Lipkin1, David W Sheppard1

  • 1Charles River Laboratories, Chesterford Research Park, Saffron Walden, Essex CB10 1XL, UK.

Bioorganic & Medicinal Chemistry Letters
|April 20, 2015
PubMed
Summary
This summary is machine-generated.

A new shape-based fingerprint enhances fragment library analysis for drug discovery. This method assesses molecular shape, size, and flexibility, improving hit identification in early-stage projects.

Keywords:
FingerprintsFlexibilityFragment librariesLibrary comparisonsShape

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • Fragment screening is crucial for identifying novel drug leads in early-stage drug discovery.
  • Diverse fragment libraries are essential, requiring coverage of shape, electrostatics, and chemotypes.
  • Existing methods for analyzing fragment library diversity have limitations.

Purpose of the Study:

  • To introduce a novel, interpretable shape-based fingerprint for fragment libraries.
  • To demonstrate the utility of this fingerprint in assessing library content and diversity.
  • To compare the new method with existing shape analysis techniques.

Main Methods:

  • Development of a new shape-based fingerprint explicitly incorporating molecular size.
  • Application of the fingerprint to analyze a Rule of Three fragment library (Maybridge).
  • Evaluation of shape space interrogation at both per-conformer and per-molecule levels, including flexibility assessment.
  • Comparison with the triangle plot approach (Sauer and Schwarz) and the plane of best fit method (Firth et al.).

Main Results:

  • The new fingerprint effectively probes fragment library content, considering size as part of shape.
  • The method allows for detailed analysis of shape space and identification of highly flexible molecules.
  • Demonstrated ability to identify and exclude overly flexible compounds from analysis.
  • Comparative analysis highlighted the strengths of the new method in assessing fragment diversity.

Conclusions:

  • The developed shape-based fingerprint offers an easily interpretable and effective tool for analyzing fragment library diversity.
  • This approach enhances the assessment of molecular shape, size, and flexibility, crucial for drug discovery.
  • The method provides a valuable addition to computational tools for optimizing fragment screening libraries.