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Computational procedures to foresee the 3D structure of aptamers are incontinuous progress. They constitute a crucial input to research, mainly whenthe crystallographic counterpart of the structures in silico produced is notpresent. At now, many codes are able to perform structure and bindingprediction, although their ability in scoring the results remains rather weak.In this paper, we propose a novel procedure to complement the ranking outcomesof free docking code, by applying it to a set of anti-angiopoietin aptamers,whose performances are known. We rank the in silico produced configurations,adopting a maximum likelihood estimate, based on their topological andelectrical properties. From the analysis, two principal kinds of conformers areidentified, whose ability to mimick the binding features of the naturalreceptor is discussed. The procedure is easily generalizable to many biologicalbiomolecules, useful for increasing chances of success in designinghigh-specificity biosensors (aptasensors).

New indicators for assessing the quality of in silico produced biomolecules: the case study of the aptamer-Angiopoietin-2 complex