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Related Experiment Videos

High throughput log D determination using liquid chromatography-mass spectrometry.

D M Wilson1, X Wang, E Walsh

  • 1DuPont Pharmaceuticals Research Laboratories, 4570 Executive Drive, Suite 400, San Diego, CA 92121, USA.

Combinatorial Chemistry & High Throughput Screening
|September 20, 2001
PubMed
Summary

A new liquid chromatography-mass spectrometry (LC-MS) method directly measures partition coefficients (log D, log P) for drug discovery. This high-throughput, automated technique offers accurate partitioning behavior analysis using minimal sample amounts.

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Area of Science:

  • Analytical Chemistry
  • Pharmacology
  • Computational Chemistry

Background:

  • Partition coefficients (log D, log P) are crucial for drug discovery, influencing absorption, distribution, metabolism, and excretion.
  • Accurate and high-throughput measurement of partitioning behavior is essential for efficient lead optimization.
  • Existing methods for determining partition coefficients can be time-consuming and require larger sample volumes.

Purpose of the Study:

  • To develop and validate a direct, high-throughput method for measuring partition coefficients (log D, log P).
  • To utilize liquid chromatography-mass spectrometry (LC-MS) for sensitive and accurate determination of partitioning behavior.
  • To enable automated analysis of partitioning for large compound libraries in drug discovery.

Main Methods:

Related Experiment Videos

  • Development of a microtiter plate-based protocol for partition coefficient measurement.
  • Application of liquid chromatography-mass spectrometry (LC-MS) with Single Ion Monitoring (SIM) for enhanced sensitivity.
  • Automation of sample handling and data processing for high-throughput analysis.

Main Results:

  • Direct measurement of partition coefficients (log D, log P) achieved using LC-MS.
  • Experimental log D values for 34 known drugs determined with high accuracy (average deviation < 0.3 log units).
  • Successful application of the protocol to over 800 in-house lead molecules, demonstrating its utility in drug discovery screening.

Conclusions:

  • The developed LC-MS method provides a significant advancement in the direct measurement of partitioning behavior.
  • The protocol's high throughput, sensitivity, and automation capabilities make it suitable for standard screening and archive formats.
  • This method facilitates efficient assessment of partitioning properties for lead molecules in drug development pipelines.