CHM696 - Chemical Biology is a graduate-level chemistry course taught at Purdue University focused on the concepts and techniques used by chemical biologists. Small-molecule/protein interactions are of particular interest, so computational approaches to predict effective ligand binding can be powerful tools to guide experimentation. For the final problem set of the course, students will conduct ligand docking and virtual screening to identify new leads.
Usage of Dock 6.11 is introduced in a model system: the complex of EGFR with gefitinib.
Visit the tutorial for more information about how to get started.
For Problem Set 4, students will complete a virtual screen of using ligand docking. Details can be found in the assignment description.
These activities are intended to be conducted on the Scholar compute cluster maintained by RCAC but can be accomplished on similarly configured systems with the following:
If you encounter problems with instructions or shell scripts, submit an Issue. If you are a CHM696 student, please contact Prof. Drown via email.