LigandRNA: computational predictor of RNA-ligand interactions.

ABSTRACT: RNA molecules have recently become attractive as potential drug targets due to the increased awareness of their importance in key biological processes. The increase of the number of experimentally determined RNA 3D structures enabled structure-based searches for small molecules that can specifically bind to defined sites in RNA molecules, thereby blocking or otherwise modulating their function. However, as of yet, computational methods for structure-based docking of small molecule ligands to RNA molecules are not as well established as analogous methods for protein-ligand docking. This motivated us to create LigandRNA, a scoring function for the prediction of RNA-small molecule interactions. Our method employs a grid-based algorithm and a knowledge-based potential derived from ligand-bindi

SUBMITTER: Philips A 

PROVIDER: S-EPMC3860260 | biostudies-literature | 2013 Dec

REPOSITORIES: biostudies-literature