Modelling Approaches to Understand RNA Structure, Dynamics, & Small Molecule Binding to Guide Target Selection & Improve Small Molecule Design

• Building HARIBOSS++, a curated RNA–small molecule binding database that accelerates rational design of RNA-targeted therapeutics
• Detecting binding sites in RNA ensembles with SHAMAN, enabling comprehensive druggability assessment across conformational space
• Parametrizing force fields for RNA dynamics to enhance the accuracy and reliability of computational predictions for drug discovery

Speakers:

Paraskevi Gkeka

Distinguished Scientist, Group Head CADD

Sanofi