Datasets For Computational Design of High-Affinity RNA Aptamers Targeting Oncogenic miR-10b Using T-SELEX and Molecular Dynamics- Based Stability Metrics.

Abstract

This dataset contains RNA aptamer structures, sequences, and docking results generated using the T-SELEX workflow. The file aptamers.zip includes all RNA aptamer three-dimensional structures in PDB format. These structures were computationally generated using the T-SELEX pipeline and modeled with RNAComposer. The corresponding nucleotide sequences for each aptamer are provided in Mseq.csv, which serves as a reference mapping between sequence information and structural files. The files hsa_miR_10b_3p.zip and hsa_miR_10b_5p.zip contain the molecular docking results between the generated aptamers and the target microRNAs (hsa-miR-10b-3p and hsa-miR-10b-5p, respectively). Each archive consists of more than 800 folders, where each folder corresponds to a single aptamer–miRNA complex. Within each folder, 100 docking poses are provided in PDB format. Docking simulations were performed using the T-SELEX workflow, incorporating HDOCK for structure-based RNA–RNA interaction prediction.