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Finding discriminating structural features by reassembling common building blocks.

Kevin P Cross·Glenn Myatt·Chihae Yang·Michael A Fligner·Joseph S Verducci·Paul E Blower
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Abstract

We present a new method for constructing discriminating substructures by reassembling common medicinal chemistry building blocks. The algorithm can be parametrized to meet differing objectives: (1) to build features that discriminate for biological activity in a local structural neighborhood, (2) to build scaffolds for R-group analysis, (3) to construct cluster signatures that discriminate for membership in the cluster and provide a graphical representation for its members, and (4) to identify substructures that characterize major classes in a heterogeneous compound set. We illustrated the results of the algorithm on a literature dataset is of 118 compounds with in vitro inhibition data against recombinant human protein tyrosine phosphatase 1B (PTP-1B).

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AlgorithmsDrug DesignEnzyme InhibitorsHumansProtein Tyrosine Phosphatase, Non-Receptor Type 1Protein Tyrosine PhosphatasesQuantitative Structure-Activity RelationshipRecombinant ProteinsJournal ArticleResearch Support, Non-U.S. Gov't

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BibTeXRIS

Kevin P Cross, Glenn Myatt, Chihae Yang, Michael A Fligner, Joseph S Verducci, Paul E Blower. 2003-10-23. Finding discriminating structural features by reassembling common building blocks.. https://doi.org/10.1021/jm0302703

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