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A practical method for targeted library design balancing lead-like properties with diversity.

Michael J Stocks1, Gareth R H Wilden, Garry Pairaudeau

  • 1Department of Medicinal Chemistry, AstraZeneca R&D Charnwood, Bakewell Road, Loughborough, Leics, LE11 5RH, UK. mike.stocks@astrazeneca.com

Chemmedchem
|April 11, 2009
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Summary

This study presents an optimized process for selecting diverse and lead-like compounds from large virtual libraries, minimizing synthetic effort and potential risks. The method enhances corporate compound collections by aligning novelty with desirable drug-like properties.

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • Selecting novel and synthesizable compounds from large virtual libraries is a significant challenge in drug discovery.
  • Balancing compound diversity with lead-like properties is crucial for building effective compound collections.
  • High synthetic attrition rates and potential toxicological liabilities can hinder drug development pipelines.

Purpose of the Study:

  • To present a pragmatic method for selecting lead-like compounds with high diversity from virtual libraries.
  • To reduce synthetic attrition by filtering reagent sets based on reaction types.
  • To enable the synthesis of compounds with low toxicity and favorable physicochemical properties.

Main Methods:

  • Utilizing predicted physicochemical parameters and toxicological liabilities for compound selection.
  • Grouping reagent sets by reaction type for prior filtration.
  • Implementing a compound-picking process for a 2D matrix to maximize diversity and minimize synthetic effort.

Main Results:

  • Demonstration of a highly optimized process for compound selection.
  • Alignment of lead-likeness and novelty to enhance corporate compound collections.
  • Reduction in synthetic attrition and potential for undesirable compound properties.

Conclusions:

  • The presented method offers an optimized approach to compound collection enhancement.
  • Integrating lead-like properties, diversity, and synthetic feasibility leads to premium sample quality.
  • This strategy effectively balances novelty with drug-like characteristics for improved drug discovery outcomes.