Structure-based drug design promises to revolutionize drug discovery, yet despite decades of promise, progress remains intermittent. This course will give students an appreciation for the experimental and computational advances that have led to this optimism, while also pointing out the limitations that currently prevent completely unattended design.
MINI COURSE OBJECTIVES
Identify an urgent and significant gap in medical knowledge and/or practice.
Propose rationale and novel strategies to address that gap in medical knowledge and/or practice using tools and techniques germane to the relevant Domain(s) of Science.
Engage with researchers working on the topic explored and collaborate on potential scholarly research.
Employ visualization software to examine small molecule drugs in their binding sites.
Contrast different discovery strategies (fragments, virtual screening, biologics)
Propose modification to molecules to increase their potency
What docking is, how it works, and why it is hard; a review of some notable success stories “what docking can do for you” and failures; a detailed look at 2 or 3 stories, focusing on how to run a docking campaign, and what to expect from the outcome, with results.
resources DOCK Blaster, ZINC, DUDE, and how to use them.