Effective project decision making from complex molecular modeling data can be challenging.  3D visualization applications go some of the way towards putting this information in the hands of medicinal chemists.  However, chemists are more productive using 2D structural representations.  Projecting 3D molecular properties onto 2D depictions opens up a novel way of converting information to knowledge for chemists.  Reports made with the new GraphemeTK provide representations that allow visualization of complex 3D molecular properties and scores in a clear and coherent 2D format.  The reports allow comparison of molecules in the context of their 3D properties and facilitate effective molecule selection and decision making.  Examples will be presented highlighting the application of these reports for data analysis from virtual screening and lead optimization applications.

Better 2D reports for 3D decisions: Communicating with medicinal chemist

244th National Meeting (2012)

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