SPA-LN: a scoring function of ligand-nucleic acid interactions via optimizing both specificity and affinity.

ABSTRACT: Nucleic acids have been widely recognized as potential targets in drug discovery and aptamer selection. Quantifying the interactions between small molecules and nucleic acids is critical to discover lead compounds and design novel aptamers. Scoring function is normally employed to quantify the interactions in structure-based virtual screening. However, the predictive power of nucleic acid-ligand scoring functions is still a challenge compared to other types of biomolecular recognition. With the rapid growth of experimentally determined nucleic acid-ligand complex structures, in this work, we develop a knowledge-based scoring function of nucleic acid-ligand interactions, namely SPA-LN. SPA-LN is optimized by maximizing both the affinity and specificity of native complex structures. The deve

SUBMITTER: Yan Z 

PROVIDER: S-EPMC5499587 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature