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2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

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Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
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Related Experiment Video

Updated: Jun 6, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
10:29

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors

Published on: May 9, 2025

Rethinking 3D-QSAR.

Richard D Cramer1

  • 1Tripos, Inc., 1699 South Hanley Road, St. Louis, MO 63144, USA. cramer@tripos.com

Journal of Computer-Aided Molecular Design
|November 27, 2010
PubMed
Summary
This summary is machine-generated.

Topomer Comparative Molecular Field Analysis (CoMFA) achieved an average prediction error of 0.5 for 140 structures in drug discovery. This accuracy stems from its method of focusing field differences on specific structural changes.

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Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering
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Structural Studies of Macromolecules in Solution using Small Angle X-Ray Scattering

Published on: November 5, 2018

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Quantitative Structure-Activity Relationship (QSAR) studies

Background:

  • Accurate prediction of biological activity is crucial for efficient drug discovery.
  • Comparative Molecular Field Analysis (CoMFA) is a widely used QSAR technique.
  • Topomer CoMFA offers a novel approach to CoMFA by focusing on structural modifications.

Purpose of the Study:

  • To evaluate the predictive accuracy of topomer CoMFA in make-and-test drug discovery applications.
  • To understand the source of high accuracy in topomer CoMFA predictions.

Main Methods:

  • Application of topomer CoMFA to 140 structures across four drug discovery organizations.
  • Analysis of prediction errors in make-and-test scenarios.

Main Results:

  • An average prediction error of 0.5 for pIC50 was reported.
  • High accuracy was observed in make-and-test applications.

Conclusions:

  • Topomer CoMFA demonstrates remarkable predictive accuracy in drug discovery.
  • The accuracy is attributed to the topomer pose's ability to isolate field differences relevant to structural changes.