The use of Matched Molecular Pairs has grown ever since the advent of algorithms for their fast computation for large screening databases.  They are attractive to medicinal chemists since they are based on easy to understand structural changes.  Matched Molecular Pair Analysis (MMPA) has been successfully utilized for both prediction and design idea generation.  An extension of MMPA is MMSA where multiple series of MMPs are analyzed.  One of the challenges in MMPA and MMSA is how to distill the vast amount of data and present the most salient information in a clear and concise manner that facilitates medicinal chemistry decision making.  This talk will demonstrate several approaches we have taken to address the issue of MMP and MMS visualization.  Examples include MMP data change summarization, contextualization, and drilldown information.  It will also cover the visualization of MMS SAR Networks, the concept of cross MMS SAR Networks and their visualizations, and the mapping of MMP transforms for hot spot analysis.

Matched molecular pair (MMP) and matched molecular series (MMS) visualizations for drug discovery

2019 Fall National Meeting

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