Aptamers are single-stranded DNA or RNA oligonucleotides generated by SELEX that exhibit binding affinity and specificity against a wide variety of target molecules. Compared to RNA aptamers, DNA aptamers are much more stable and therefore are widely adopted in a number of applications especially in diagnostics. The tediousness and rigor associated with certain steps of the SELEX intensify the efforts to adopt in silico molecular docking approaches together with in vitro SELEX procedures in developing DNA aptamers. Inspired by these endeavors, we carry out an overview of the in silico molecular docking approaches in DNA aptamer generation, by detailing the stepwise procedures as well as shedding some light on the various softwares used. The in silico maturation strategy and the limitations of the in silico approaches are also underscored.

适体是由SELEX产生的单链DNA或RNA寡核苷酸，其表现出对多种靶分子的结合亲和力和特异性。与RNA适体相比，DNA适体要稳定得多，因此在许多应用中被广泛采用，尤其是在诊断中。与SELEX某些步骤相关的乏味和严格性加大了在开发DNA适体时采用计算机分子对接方法和体外SELEX程序的努力。受这些努力的启发，我们详细介绍了逐步的过程，并对使用的各种软件进行了介绍，从而概述了DNA适体产生中的计算机分子对接方法。的还强调了计算机模拟的成熟策略和计算机方法的局限性。