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The storage of chemical information in digital form, its management and use in a research environment are central to the pharmaceutical discovery process. The class will progressively build from the basic concepts of how to represent a chemical structure in machine readable form to the use of the informatics in chemical research. It will familiarize you with different representations of chemical structures, chemical databases generation and searching, sources of chemical information, chemical data workflows, calculation of molecular properties, techniques for molecular similarity and molecular diversity assessment. In addition, the class will provide a basic introduction to the three dimensional representation of chemical compounds and its applications in drug design and virtual screening.

Course Number: BIOL-40240
Credit: 2.00 unit(s)