FingeRNAt-A novel tool for high-throughput analysis of nucleic acid-ligand interactions.

ABSTRACT: Computational methods play a pivotal role in drug discovery and are widely applied in virtual screening, structure optimization, and compound activity profiling. Over the last decades, almost all the attention in medicinal chemistry has been directed to protein-ligand binding, and computational tools have been created with this target in mind. With novel discoveries of functional RNAs and their possible applications, RNAs have gained considerable attention as potential drug targets. However, the availability of bioinformatics tools for nucleic acids is limited. Here, we introduce fingeRNAt-a software tool for detecting non-covalent interactions formed in complexes of nucleic acids with ligands. The program detects nine types of interactions: (i) hydrogen and (ii) halogen bonds, (iii) catio

SUBMITTER: Szulc NA 

PROVIDER: S-EPMC9197077 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature