ИСТИНА

As of today only a few molecular mechanics descriptions of XB were reported, as well as a few attempts to incorporate XB explicitly in scoring functions used for molecular docking and virtual screening. Thus, XB interactions are not properly represented in the current tools for early stages of computer aided drug discovery. We observe the perspectives and means for incorporation of XB description at different levels of approximation consistent with the approaches proved to be fruitful in drug discovery and, hence, incorporated in a series of tools used in drug discovery practice. The spectrum of levels of XB description should span from the force field to empirical scoring functions.