RLDOCKScore: A Scoring Function for RNA-Ligand Docking and Small Molecule Virtual Screening.

ABSTRACT: Virtual screening of large compound libraries against specific RNAs offers a promising and cost-effective approach for identifying novel lead compounds. Developing a reliable scoring function for RNA-ligand interactions is crucial for effective computational drug screening. However, current RNA-ligand scoring functions are primarily designed to predict native binding poses for given RNA-ligand pairs and have not been thoroughly evaluated for their virtual screening capabilities. Here, by leveraging more accurate descriptions of stacking, solvation, conformational flexibility, and other key effects, we developed RLDOCKScore, an enhanced scoring function optimized for both pose prediction and virtual screening. RLDOCKScore demonstrates overall better performance compared with other tested sc

SUBMITTER: Zhou Y 

PROVIDER: S-EPMC12876056 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature