Docking to RNA via root-mean-square-deviation-driven energy minimization with flexible ligands and flexible targets.

ABSTRACT: Structure-based drug design is now well-established for proteins as a key first step in the lengthy process of developing new drugs. In many ways, RNA may be a better target to treat disease than a protein because it is upstream in the translation pathway, so inhibiting a single mRNA molecule could prevent the production of thousands of protein gene products. Virtual screening is often the starting point for structure-based drug design. However, computational docking of a small molecule to RNA seems to be more challenging than that to protein due to the higher intrinsic flexibility and highly charged structure of RNA. Previous attempts at docking to RNA showed the need for a new approach. We present here a novel algorithm using molecular simulation techniques to account for both nucleic ac

SUBMITTER: Guilbert C 

PROVIDER: S-EPMC2910576 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature