The challenge of drugging RNA is exemplified in part by the emerging view that there are ligandable <i>structured</i> segments within RNA that can be targeted by small molecules to modulate desired biology. Recent small-molecule modulators of RNA pathology such as branaplam from Novartis and ribocil from Merck shine an opportunistic light on a path forward for drugging RNA. New biology around RNA is also emerging that gives us a better understanding of the problem that we are facing. Drugging RNA remains a complex problem; to understand the role of computation better, we present some approaches to tackling the problem through a model aptamer system. We will discuss questions such as: Where and how does the small molecule bind? How does RNA dynamics play a role in ligand binding? And how well do computational techniques provide an atomistic or nucleotide-level view of complex chemical probing data.

Computational approaches to targeting RNA with small molecules

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.