The Molecular Operating Environment (MOE) is a comprehensive, user-friendly molecular modeling and cheminformatics software package. Here we demonstrate how MOE is used as an integral tool for teaching fundamental and applied aspects of the drug discovery process to Medicinal Chemists using a problem-based approach. More specifically, we present examples that show how MOE's medicinal chemistry workflows can be applied towards understanding fundamental principles in drug discovery, and from this, provide a means of visualizing, analyzing and correlating data from ligand-receptor interactions. We conclude with an example of how students can use this knowledge to rationally design novel compounds using problem-based learning.

MOE in education: Problem-based learning in medicinal chemistry

247th National Meeting (2014)

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