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Visual exploration of structure–activity relationship using maximum common framework

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Abstract

To help tracking all molecules made in a typical medicinal chemistry project, we have developed an algorithm to generate a maximum common framework (MCF) hierarchy and an interactive tool for its visualization and analysis. By identifying all unique frameworks for a set of molecules and all molecules containing each framework, we were able to simplify the MCF hierarchy build up steps and, as a result, speed up the entire process significantly. By allowing compounds to be assigned to multiple MCFs, users can easily remove bad branching nodes and concentrate on interesting ones. MCF hierarchies provide an effective and intuitive visualization for tracking medicinal chemistry lead optimization projects. We will provide examples to illustrate its usefulness.

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Authors and Affiliations

  1. Molecular Structure, Amgen, One Amgen Center Drive, Thousand Oaks, CA, 91320, USA

    Sung Jin Cho & Yaxiong Sun

  2. CHDI, Inc., 6080 Center Drive, Suite 100, Los Angeles, CA, 90045, USA

    Sung Jin Cho

Authors
  1. Sung Jin Cho
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  2. Yaxiong Sun
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Corresponding author

Correspondence to Sung Jin Cho.

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Cho, S.J., Sun, Y. Visual exploration of structure–activity relationship using maximum common framework. J Comput Aided Mol Des 22, 571–578 (2008). https://doi.org/10.1007/s10822-008-9206-7

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  • DOI: https://doi.org/10.1007/s10822-008-9206-7

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