HARIBOSS++: An Integrated Platform for RNA-Targeted Drug Design

Abstract

Targeting RNA with small molecules is increasingly viewed as a pivotal strategy for future therapeutics. A major limitation in studying RNA-small molecule (RNA-SM) interactions is the lack of available experimental structures. HARIBOSS established a milestone as a curated database of RNA-SM complexes derived from the Protein Data Bank. Building on its community engagement, we present HARIBOSS++, an updated and next-generation platform designed to facilitate the study of future RNA-targeted drugs. Major updates include an extension of the pocketome to encompass binding sites where small molecules interact not only with RNA but also with other biomolecules, enhanced analysis of RNA molecules by family, detailed 3D structural characterization, improved analysis of ligands chemical space, addition of experimental binding affinity as well as molecular dynamics data, when available. HARIBOSS++ opens new avenues for biologists, bioinformaticians, and machine learning researchers to investigate RNA-SM interactions on a new scale. HARIBOSS++ can be explored using a web interface freely available at https://hariboss.pasteur.cloud.