Overview

ChemTree enables the understanding of quantitative structure activity relationships (QSARs). The main tool of analysis is recursive partitioning, one of the more widely used analysis techniques for screening data. Two members of our team are Stan Young and Christophe Lambert. Since 1995, they have been the pioneers in applying recursive partitioning to analyzing screening. We have derived a number of innovative techniques to squeeze the most out of your screening data. This includes some novel approaches to directly identifying structural classes that bind according to the same mechanism, as well as highlighting the "business end" of the molecule to assist medicinal chemists in deciding on possible modifications to the compound.

• Recursive partitioning analysis
  
• Identify lead series
  We show how our ChemTree software can cluster compounds according to similar QSAR rules. That is, we can group together compounds, not only based on how they are topologically similar, but rather how they are functionally similar.
• Highlight binding mechanism
  Using multiple tree recursive partitioning, and analyzing the collective properties of all of the screening data together, we can highlight the "business end" of each molecule -- displaying which atoms seem to be driving the activity up or down for a given compound.