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Related Experiment Videos

IcePick: a flexible surface-based system for molecular diversity

J Mount1, J Ruppert, W Welch

  • 1Axys Pharmaceuticals, 180 Kimball Way, South San Francisco, California 94080, USA.

Journal of Medicinal Chemistry
|January 15, 1999
PubMed
Summary

IcePick computationally selects diverse molecule sets by measuring surface feature dissimilarity, considering flexibility. This fast, implementable system aids in selecting reactants for large combinatorial libraries.

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Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Selecting diverse molecular sets is crucial for drug discovery and chemical library design.
  • Existing methods for assessing molecular diversity may not fully capture structural nuances or computational efficiency.

Purpose of the Study:

  • To introduce IcePick, a novel computational system for selecting diverse sets of molecules.
  • To evaluate IcePick's dissimilarity measure and diversity metric against established approaches.

Main Methods:

  • IcePick computes molecular dissimilarity based on surface-accessible features, incorporating conformational flexibility.
  • Intrinsic set diversity is determined using a spanning tree derived from pairwise dissimilarities.

Main Results:

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  • IcePick's dissimilarity measure shows advantages over traditional 2D topological methods.
  • The spanning tree diversity metric is a viable alternative to common variance techniques.
  • The system is computationally efficient and easy to implement.

Conclusions:

  • IcePick provides an effective and efficient method for selecting diverse molecular sets.
  • The system's speed and ease of implementation make it suitable for large-scale applications, such as combinatorial library design.