CHM 579 Assignment #6

Chemical Environment: Molecular Docking and Drug Design

Due on Friday, April 20 2020 at 11:59 PM

Each half of the assignment has been given its own webpage (linked below). These pages contain a general procedure for their portion of the assignment as well as a discussion section. Please be sure to address all parts of the discussion as your responses to this section are what determine your grade on this assignment.

Part A: Docking FDA approved compounds to target and Design of new compounds

Part B: Combined molecular Graph Neural Networks and structural docking to selects potent PD-1/PD-L1 small molecule inhibitors