Hyperstructures Construction

Notably, the concept of super- or hyperstructure is sometimes used in chemo-informatics as a way to build the most compact representation of a series of structures for easy database storage and retrieval." " Some attempts were made to take qualitative activity data into account during the construction of a hyperstructure." However, the primary goal of compactness dictates certain hyperstructure features and algorithms that complicate its chemical interpretation and use in QSAR modeling. 

The Positional Analysis approach proposed by P. Magee aims to detect the structural features responsible for the ligand-biotarget interaction by constructing the simplest common hyperstructure for a series of compounds and analyzing the presence and interaction parameters for each hyperstructure position by means of the multiple linear regression. 

QSAR techniques based on the construction of a hyperstructure defined as a virtual structure built by overlapping the training set structures such that some atoms and bonds of different structures coincide. 

Other applications of the MCSS method include the work of Brown et al. [84] for the construction of hyperstructures from a set of 2-D structures for improving the speed of atom-by-atom searches, the MCSS-based 2-D [85,86] and 3-D [87] similarity searching, as well as identification of tertiary structure resemblance in proteins [88]. 

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