Hypothetical active site lattice HASL method

The hypothetical active site lattice (HASL) method (Doweyko 1988) identifies the points of the network associated to the atoms of the molecule of interest. Then it gives a fraction of the value of the biochemical property to these points. This fraction is characteristic of the analyzed molecule. By repeating the procedure for all the molecules in a given set, some points of the network acquire the summing of the assigned values that are different from null values. These points describe a structure as a map of the active site of the receptor macromolecule that interacts with the effector molecules. 

The methods applied in recent years by various groups to construct QSAR models for ART and analogues include docking calculations to heme [104, 105], CoMFA [106-109] and hologram QSAR [108] as well as the hypothetical active-site lattice (HASL) approach [107], self-organizing maps of the molecular electrostatic potential [110], quantum-similarity measures [111] and topological molecular connectivity descriptors [112]. 

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