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RBIF 110

Cheminformatics

This course covers small molecule data science, and modeling at the molecular level. We will introduce digital representations of molecules early on, and the first half of the course will cover topics in basic macromolecular structure and thermodynamics relevant to prediction and analysis of macromolecular interactions, and includes crystallography, energetics of hydrogen-bonding and hydrophobic interactions, and structure-based docking. The second half of the course will dive deeper into the basics of cheminformatics, covering chemical structures, chemical descriptors, and methods for clustering and similarity-searching for compounds.


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