AnnapuRNA: A scoring function for predicting RNA-small molecule binding poses

• DOI: 10.1371/journal.pcbi.1008309
• Publication Date: 2021-02-01T23:02:31Z
• Authors: Filip Stefaniak; Janusz M. Bujnicki
• Keywords: Riboswitch; Docking (animal)

RNA is considered as an attractive target for new small molecule drugs. Designing active compounds can be facilitated by computational modeling. Most of the available tools developed these prediction purposes, such molecular docking or scoring functions, are parametrized protein targets. The performance methods, when applied to RNA-ligand systems, insufficient. To overcome problems, we AnnapuRNA, a knowledge-based function designed evaluate complex structures, generated any method. We also evaluated three main factors that may influence structure prediction, i.e., starting conformer ligand, program, and used. AnnapuRNA method post-hoc study recently published structures FMN riboswitch. Software at https://github.com/filipspl/AnnapuRNA .